REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1r56_1_E DATA FIRST_RESID 2 DATA SEQUENCE AVKAARYGKD NVRVYKVHKD EKTGVQTVYE MTVCVLLEGE IETSYTKADN DATA SEQUENCE SVIVATDSIK NTIYITAKQN PVTPPELFGS ILGTHFIEKY NHIHAAHVNI DATA SEQUENCE VCHRWTRMDI DGKPHPHSFI RDSEEKRNVQ VDVVEGKGID IKSSLSGLTV DATA SEQUENCE LKSTNSQFWG FLRDEYTTLK ETWDRILSTD VDATWQWKNF SGLQEVRSHV DATA SEQUENCE PKFDATWATA REVTLKTFAE DNSASVQATM YKMAEQILAR QQLIETVEYS DATA SEQUENCE LPNKHYFEID LSWHKGLQNT GKNAEVFAPQ SDPNGLIKCT VGRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.557 177.584 -0.046 0.000 1.274 2 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 3 V N 3.607 123.482 119.914 -0.064 0.000 2.387 3 V HA 0.119 4.238 4.120 -0.000 0.000 0.260 3 V C 1.196 177.234 176.094 -0.094 0.000 1.054 3 V CA 0.297 62.524 62.300 -0.121 0.000 0.967 3 V CB 0.324 32.036 31.823 -0.185 0.000 1.036 3 V HN 0.926 nan 8.190 nan 0.000 0.481 4 K N 3.598 123.946 120.400 -0.088 0.000 2.167 4 K HA 0.360 4.680 4.320 -0.000 0.000 0.203 4 K C 0.654 177.213 176.600 -0.068 0.000 1.052 4 K CA 1.074 57.323 56.287 -0.062 0.000 0.956 4 K CB 0.367 32.837 32.500 -0.049 0.000 0.735 4 K HN 0.703 nan 8.250 nan 0.000 0.451 5 A N 0.517 123.275 122.820 -0.102 0.000 2.612 5 A HA 0.748 5.068 4.320 -0.000 0.000 0.293 5 A C -1.824 175.668 177.584 -0.154 0.000 1.075 5 A CA -0.462 51.519 52.037 -0.093 0.000 0.680 5 A CB 1.889 20.847 19.000 -0.070 0.000 1.279 5 A HN 0.088 nan 8.150 nan 0.000 0.411 6 A N 0.761 123.520 122.820 -0.103 0.000 2.530 6 A HA 0.784 5.104 4.320 -0.000 0.000 0.297 6 A C -0.825 176.794 177.584 0.059 0.000 1.059 6 A CA -0.374 51.607 52.037 -0.094 0.000 0.782 6 A CB 1.177 20.028 19.000 -0.249 0.000 1.301 6 A HN 0.938 nan 8.150 nan 0.000 0.394 7 R N 0.322 120.889 120.500 0.112 0.000 2.771 7 R HA 0.808 5.147 4.340 -0.000 0.000 0.274 7 R C -1.540 174.893 176.300 0.222 0.000 0.987 7 R CA -0.586 55.583 56.100 0.115 0.000 0.908 7 R CB 2.279 32.584 30.300 0.008 0.000 1.213 7 R HN 1.108 nan 8.270 nan 0.000 0.468 8 Y N -1.415 118.887 120.300 0.004 0.000 2.624 8 Y HA 0.832 5.382 4.550 -0.000 0.000 0.334 8 Y C -0.614 175.244 175.900 -0.070 0.000 1.155 8 Y CA -0.615 57.476 58.100 -0.015 0.000 1.046 8 Y CB 1.265 39.725 38.460 -0.000 0.000 1.316 8 Y HN 0.774 nan 8.280 nan 0.000 0.457 9 G N 1.600 110.190 108.800 -0.350 0.000 2.335 9 G HA2 0.413 4.373 3.960 -0.000 0.000 0.291 9 G HA3 0.413 4.373 3.960 -0.000 0.000 0.291 9 G C -2.219 172.579 174.900 -0.169 0.000 1.261 9 G CA -1.232 43.608 45.100 -0.434 0.000 0.871 9 G HN 0.583 nan 8.290 nan 0.000 0.491 10 K N 0.548 120.844 120.400 -0.173 0.000 2.235 10 K HA 0.631 4.951 4.320 -0.000 0.000 0.266 10 K C -1.292 175.256 176.600 -0.086 0.000 0.980 10 K CA -0.624 55.605 56.287 -0.096 0.000 0.849 10 K CB 1.600 34.047 32.500 -0.089 0.000 1.098 10 K HN 0.523 nan 8.250 nan 0.000 0.445 11 D N 1.915 122.285 120.400 -0.050 0.000 2.299 11 D HA 0.388 5.027 4.640 -0.000 0.000 0.243 11 D C -0.608 175.683 176.300 -0.016 0.000 0.982 11 D CA 0.108 54.086 54.000 -0.037 0.000 0.924 11 D CB 0.728 41.512 40.800 -0.027 0.000 1.238 11 D HN 0.600 nan 8.370 nan 0.000 0.484 12 N N 0.764 119.463 118.700 -0.002 0.000 2.758 12 N HA -0.126 4.614 4.740 -0.000 0.000 0.248 12 N C -0.970 174.560 175.510 0.033 0.000 1.076 12 N CA 0.382 53.446 53.050 0.023 0.000 0.696 12 N CB -1.381 37.120 38.487 0.024 0.000 0.979 12 N HN 0.159 nan 8.380 nan 0.000 0.550 13 V N 1.366 121.292 119.914 0.019 0.000 2.353 13 V HA 0.175 4.295 4.120 -0.000 0.000 0.264 13 V C 1.147 177.295 176.094 0.090 0.000 1.049 13 V CA -0.320 61.990 62.300 0.017 0.000 0.896 13 V CB 0.793 32.554 31.823 -0.103 0.000 1.025 13 V HN 0.074 nan 8.190 nan 0.000 0.475 14 R N 3.655 124.247 120.500 0.152 0.000 2.308 14 R HA 0.676 5.016 4.340 -0.000 0.000 0.305 14 R C -1.031 175.437 176.300 0.280 0.000 1.053 14 R CA -0.417 55.797 56.100 0.190 0.000 0.957 14 R CB 1.536 31.922 30.300 0.144 0.000 1.022 14 R HN 0.507 nan 8.270 nan 0.000 0.461 15 V N 3.691 123.768 119.914 0.272 0.000 2.760 15 V HA 0.288 4.408 4.120 -0.000 0.000 0.309 15 V C -1.350 174.918 176.094 0.289 0.000 1.077 15 V CA -1.000 61.486 62.300 0.309 0.000 0.910 15 V CB 1.758 33.734 31.823 0.255 0.000 1.008 15 V HN 0.690 nan 8.190 nan 0.000 0.424 16 Y N 3.832 124.194 120.300 0.104 0.000 2.425 16 Y HA 0.749 5.299 4.550 -0.000 0.000 0.344 16 Y C -0.529 175.392 175.900 0.035 0.000 0.969 16 Y CA -0.753 57.388 58.100 0.069 0.000 1.052 16 Y CB 1.804 40.279 38.460 0.024 0.000 1.215 16 Y HN 0.629 nan 8.280 nan 0.000 0.451 17 K N 5.666 125.875 120.400 -0.320 0.000 2.482 17 K HA 0.642 4.961 4.320 -0.000 0.000 0.251 17 K C -2.166 174.142 176.600 -0.487 0.000 0.936 17 K CA -0.905 55.233 56.287 -0.248 0.000 0.791 17 K CB 2.226 34.656 32.500 -0.117 0.000 1.213 17 K HN 0.617 nan 8.250 nan 0.000 0.428 18 V N 4.064 123.799 119.914 -0.299 0.000 2.630 18 V HA 0.405 4.525 4.120 -0.000 0.000 0.305 18 V C -1.074 175.035 176.094 0.025 0.000 1.046 18 V CA -0.390 61.785 62.300 -0.209 0.000 0.934 18 V CB 1.535 33.331 31.823 -0.045 0.000 1.003 18 V HN 0.877 nan 8.190 nan 0.000 0.451 19 H N 5.564 124.631 119.070 -0.006 0.000 2.505 19 H HA 0.501 5.057 4.556 -0.000 0.000 0.338 19 H C -1.039 174.314 175.328 0.042 0.000 1.057 19 H CA -0.818 55.259 56.048 0.048 0.000 1.202 19 H CB 1.607 31.442 29.762 0.123 0.000 1.466 19 H HN 0.652 nan 8.280 nan 0.000 0.499 20 K N 4.047 124.090 120.400 -0.596 0.000 2.367 20 K HA 0.077 4.397 4.320 -0.000 0.000 0.263 20 K C -0.638 175.669 176.600 -0.488 0.000 1.000 20 K CA -0.788 55.272 56.287 -0.379 0.000 0.891 20 K CB 1.408 33.802 32.500 -0.178 0.000 1.117 20 K HN 0.484 nan 8.250 nan 0.000 0.443 21 D N 4.193 124.442 120.400 -0.251 0.000 2.344 21 D HA -0.024 4.615 4.640 -0.000 0.000 0.253 21 D C 0.679 176.954 176.300 -0.040 0.000 1.255 21 D CA 0.197 54.155 54.000 -0.070 0.000 0.894 21 D CB 0.736 41.587 40.800 0.085 0.000 1.067 21 D HN 0.562 nan 8.370 nan 0.000 0.492 22 E N 3.512 123.687 120.200 -0.041 0.000 2.033 22 E HA -0.290 4.060 4.350 -0.000 0.000 0.199 22 E C 1.371 177.969 176.600 -0.003 0.000 1.011 22 E CA 1.196 57.583 56.400 -0.022 0.000 0.815 22 E CB -0.064 29.629 29.700 -0.012 0.000 0.755 22 E HN 0.374 nan 8.360 nan 0.000 0.451 23 K N 0.605 121.011 120.400 0.011 0.000 1.978 23 K HA -0.145 4.175 4.320 -0.000 0.000 0.214 23 K C 2.643 179.249 176.600 0.010 0.000 1.049 23 K CA 2.290 58.585 56.287 0.013 0.000 0.939 23 K CB -0.737 31.775 32.500 0.021 0.000 0.721 23 K HN 0.362 nan 8.250 nan 0.000 0.441 24 T N -3.092 111.472 114.554 0.017 0.000 2.857 24 T HA 0.067 4.417 4.350 -0.000 0.000 0.266 24 T C 1.645 176.347 174.700 0.004 0.000 1.048 24 T CA 0.976 63.083 62.100 0.011 0.000 1.139 24 T CB -0.262 68.619 68.868 0.021 0.000 0.874 24 T HN 0.429 nan 8.240 nan 0.000 0.455 25 G N 0.421 109.226 108.800 0.009 0.000 2.157 25 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.239 25 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.239 25 G C 0.031 174.949 174.900 0.030 0.000 0.982 25 G CA -0.078 45.029 45.100 0.013 0.000 0.650 25 G HN 0.732 nan 8.290 nan 0.000 0.527 26 V N 1.714 121.648 119.914 0.033 0.000 2.546 26 V HA 0.479 4.599 4.120 -0.000 0.000 0.284 26 V C 0.558 176.715 176.094 0.104 0.000 1.050 26 V CA -0.071 62.264 62.300 0.058 0.000 0.981 26 V CB 1.511 33.367 31.823 0.055 0.000 0.990 26 V HN 0.462 nan 8.190 nan 0.000 0.474 27 Q N 2.619 122.520 119.800 0.169 0.000 2.306 27 Q HA 0.662 5.002 4.340 -0.000 0.000 0.265 27 Q C -0.971 175.216 176.000 0.311 0.000 1.022 27 Q CA -0.704 55.221 55.803 0.204 0.000 0.853 27 Q CB 2.385 31.252 28.738 0.216 0.000 1.327 27 Q HN 0.703 nan 8.270 nan 0.000 0.449 28 T N 0.828 115.476 114.554 0.158 0.000 2.881 28 T HA 0.503 4.853 4.350 -0.000 0.000 0.290 28 T C -0.501 173.917 174.700 -0.470 0.000 1.000 28 T CA -0.714 61.349 62.100 -0.062 0.000 0.978 28 T CB 1.473 70.328 68.868 -0.021 0.000 0.997 28 T HN 0.485 nan 8.240 nan 0.000 0.443 29 V N 0.760 120.113 119.914 -0.934 0.000 2.815 29 V HA 0.872 4.992 4.120 -0.000 0.000 0.314 29 V C -1.718 173.738 176.094 -1.062 0.000 1.064 29 V CA -1.012 60.681 62.300 -1.010 0.000 0.952 29 V CB 1.295 32.445 31.823 -1.121 0.000 1.020 29 V HN 0.836 nan 8.190 nan 0.000 0.439 30 Y N 0.630 120.673 120.300 -0.428 0.000 2.512 30 Y HA 0.796 5.346 4.550 -0.000 0.000 0.348 30 Y C -0.070 175.774 175.900 -0.093 0.000 0.990 30 Y CA -0.613 57.373 58.100 -0.191 0.000 1.033 30 Y CB 2.271 40.598 38.460 -0.221 0.000 1.259 30 Y HN 0.896 nan 8.280 nan 0.000 0.461 31 E N 4.374 124.721 120.200 0.245 0.000 2.321 31 E HA 0.666 5.016 4.350 -0.000 0.000 0.278 31 E C -1.501 175.281 176.600 0.304 0.000 0.902 31 E CA -0.780 55.817 56.400 0.329 0.000 0.758 31 E CB 1.633 31.664 29.700 0.552 0.000 1.213 31 E HN 0.731 nan 8.360 nan 0.000 0.426 32 M N 0.521 120.289 119.600 0.280 0.000 2.683 32 M HA 0.599 5.078 4.480 -0.000 0.000 0.274 32 M C -1.312 175.143 176.300 0.258 0.000 1.272 32 M CA -0.841 54.574 55.300 0.191 0.000 0.833 32 M CB 2.163 34.802 32.600 0.065 0.000 1.708 32 M HN 0.243 nan 8.290 nan 0.000 0.463 33 T N 1.487 116.153 114.554 0.187 0.000 2.812 33 T HA 0.679 5.029 4.350 -0.000 0.000 0.282 33 T C -0.695 174.051 174.700 0.077 0.000 0.990 33 T CA -0.504 61.700 62.100 0.174 0.000 0.960 33 T CB 1.893 70.896 68.868 0.224 0.000 0.948 33 T HN 0.492 nan 8.240 nan 0.000 0.438 34 V N 2.004 121.956 119.914 0.064 0.000 2.715 34 V HA 0.671 4.790 4.120 -0.000 0.000 0.310 34 V C -0.231 175.855 176.094 -0.014 0.000 1.054 34 V CA -0.879 61.438 62.300 0.028 0.000 0.928 34 V CB 1.856 33.711 31.823 0.054 0.000 1.007 34 V HN 1.075 nan 8.190 nan 0.000 0.437 35 C N 4.645 123.921 119.300 -0.040 0.000 2.431 35 C HA 0.820 5.280 4.460 -0.000 0.000 0.321 35 C C -0.726 174.202 174.990 -0.103 0.000 1.202 35 C CA -0.179 58.799 59.018 -0.067 0.000 1.398 35 C CB 0.686 28.393 27.740 -0.054 0.000 2.047 35 C HN 0.726 nan 8.230 nan 0.000 0.465 36 V N 7.561 127.382 119.914 -0.154 0.000 2.407 36 V HA 0.514 4.634 4.120 -0.000 0.000 0.291 36 V C -0.329 175.586 176.094 -0.298 0.000 1.018 36 V CA -0.262 61.893 62.300 -0.243 0.000 0.842 36 V CB 1.415 33.035 31.823 -0.338 0.000 0.996 36 V HN 0.793 nan 8.190 nan 0.000 0.426 37 L N 5.915 126.993 121.223 -0.242 0.000 2.346 37 L HA 0.660 5.000 4.340 -0.000 0.000 0.276 37 L C -0.694 176.024 176.870 -0.254 0.000 1.006 37 L CA -0.515 54.177 54.840 -0.247 0.000 0.817 37 L CB 1.998 43.989 42.059 -0.112 0.000 1.272 37 L HN 0.384 nan 8.230 nan 0.000 0.421 38 L N 2.257 123.239 121.223 -0.401 0.000 2.334 38 L HA 0.603 4.943 4.340 -0.000 0.000 0.273 38 L C -0.405 176.394 176.870 -0.118 0.000 1.013 38 L CA -0.614 54.019 54.840 -0.345 0.000 0.816 38 L CB 2.165 43.908 42.059 -0.527 0.000 1.278 38 L HN 0.618 nan 8.230 nan 0.000 0.431 39 E N 0.389 120.554 120.200 -0.058 0.000 2.343 39 E HA 0.788 5.138 4.350 -0.000 0.000 0.270 39 E C -0.500 176.069 176.600 -0.052 0.000 0.895 39 E CA -0.643 55.773 56.400 0.027 0.000 0.767 39 E CB 2.942 32.705 29.700 0.106 0.000 1.248 39 E HN 0.780 nan 8.360 nan 0.000 0.440 40 G N 0.940 109.726 108.800 -0.024 0.000 2.360 40 G HA2 0.038 3.998 3.960 -0.000 0.000 0.276 40 G HA3 0.038 3.998 3.960 -0.000 0.000 0.276 40 G C -1.457 173.446 174.900 0.004 0.000 1.256 40 G CA -0.904 44.110 45.100 -0.142 0.000 0.890 40 G HN 0.427 nan 8.290 nan 0.000 0.486 41 E N 0.983 121.187 120.200 0.006 0.000 1.814 41 E HA 0.396 4.746 4.350 -0.000 0.000 0.264 41 E C 0.666 177.366 176.600 0.167 0.000 1.179 41 E CA 0.038 56.518 56.400 0.133 0.000 0.972 41 E CB 0.084 29.893 29.700 0.183 0.000 1.077 41 E HN 0.549 nan 8.360 nan 0.000 0.417 42 I N -1.713 118.946 120.570 0.149 0.000 4.219 42 I HA 0.228 4.397 4.170 -0.000 0.000 0.329 42 I C 0.637 176.877 176.117 0.205 0.000 1.427 42 I CA -0.343 61.053 61.300 0.159 0.000 1.151 42 I CB 0.557 38.648 38.000 0.153 0.000 1.369 42 I HN -0.007 nan 8.210 nan 0.000 0.521 43 E N 2.156 122.461 120.200 0.175 0.000 2.097 43 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 43 E C 2.275 178.997 176.600 0.203 0.000 1.000 43 E CA 2.750 59.263 56.400 0.189 0.000 0.804 43 E CB -0.662 29.092 29.700 0.090 0.000 0.740 43 E HN 0.736 nan 8.360 nan 0.000 0.454 44 T N -1.368 113.252 114.554 0.111 0.000 2.881 44 T HA -0.192 4.158 4.350 -0.000 0.000 0.270 44 T C 1.973 176.683 174.700 0.017 0.000 1.068 44 T CA 1.401 63.536 62.100 0.059 0.000 1.131 44 T CB -0.573 68.312 68.868 0.028 0.000 0.871 44 T HN 0.241 nan 8.240 nan 0.000 0.479 45 S N 0.803 116.488 115.700 -0.026 0.000 2.383 45 S HA -0.153 4.317 4.470 -0.000 0.000 0.229 45 S C 1.785 176.233 174.600 -0.253 0.000 1.030 45 S CA 0.881 58.964 58.200 -0.195 0.000 1.002 45 S CB -0.978 62.008 63.200 -0.356 0.000 0.829 45 S HN 0.668 nan 8.310 nan 0.000 0.467 46 Y N 2.644 122.915 120.300 -0.050 0.000 2.231 46 Y HA 0.035 4.585 4.550 -0.000 0.000 0.294 46 Y C 3.372 179.256 175.900 -0.027 0.000 1.120 46 Y CA 1.262 59.339 58.100 -0.038 0.000 1.141 46 Y CB -1.047 37.396 38.460 -0.028 0.000 1.022 46 Y HN 0.511 nan 8.280 nan 0.000 0.523 47 T N -1.731 112.911 114.554 0.146 0.000 2.851 47 T HA -0.044 4.306 4.350 -0.000 0.000 0.262 47 T C 1.232 175.953 174.700 0.034 0.000 1.043 47 T CA 0.983 63.129 62.100 0.077 0.000 1.140 47 T CB -0.085 68.821 68.868 0.064 0.000 0.872 47 T HN 0.148 nan 8.240 nan 0.000 0.446 48 K N 1.125 121.536 120.400 0.017 0.000 2.438 48 K HA 0.637 4.957 4.320 -0.000 0.000 0.205 48 K C 0.870 177.454 176.600 -0.026 0.000 1.033 48 K CA 0.258 56.543 56.287 -0.003 0.000 1.089 48 K CB 0.718 33.217 32.500 -0.002 0.000 0.857 48 K HN 0.429 nan 8.250 nan 0.000 0.522 49 A N 2.595 125.387 122.820 -0.046 0.000 2.745 49 A HA -0.205 4.115 4.320 -0.000 0.000 0.296 49 A C -0.204 177.335 177.584 -0.075 0.000 1.500 49 A CA 1.220 53.212 52.037 -0.076 0.000 0.766 49 A CB -2.029 16.936 19.000 -0.059 0.000 1.030 49 A HN 0.508 nan 8.150 nan 0.000 0.489 50 D N -0.204 120.152 120.400 -0.074 0.000 2.380 50 D HA 0.408 5.048 4.640 -0.000 0.000 0.230 50 D C 0.911 177.155 176.300 -0.093 0.000 1.154 50 D CA -0.364 53.596 54.000 -0.066 0.000 0.859 50 D CB 0.261 41.035 40.800 -0.044 0.000 1.045 50 D HN 0.216 nan 8.370 nan 0.000 0.495 51 N N 1.528 120.174 118.700 -0.090 0.000 2.412 51 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 51 N C 1.523 176.984 175.510 -0.082 0.000 1.101 51 N CA 0.300 53.288 53.050 -0.103 0.000 0.881 51 N CB 0.177 38.610 38.487 -0.090 0.000 0.969 51 N HN 0.502 nan 8.380 nan 0.000 0.459 52 S N -0.107 115.551 115.700 -0.070 0.000 2.442 52 S HA -0.108 4.362 4.470 -0.000 0.000 0.236 52 S C 1.860 176.401 174.600 -0.099 0.000 1.007 52 S CA 1.127 59.286 58.200 -0.069 0.000 0.965 52 S CB -0.624 62.538 63.200 -0.063 0.000 0.773 52 S HN 0.167 nan 8.310 nan 0.000 0.504 53 V N -1.623 118.235 119.914 -0.093 0.000 3.649 53 V HA 0.442 4.562 4.120 -0.000 0.000 0.275 53 V C 0.480 176.620 176.094 0.076 0.000 1.281 53 V CA -0.407 61.845 62.300 -0.081 0.000 1.143 53 V CB -0.775 31.051 31.823 0.005 0.000 0.892 53 V HN 0.363 nan 8.190 nan 0.000 0.441 54 I N 1.968 122.518 120.570 -0.033 0.000 2.312 54 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 54 I C -0.007 176.111 176.117 0.002 0.000 1.031 54 I CA -0.311 60.946 61.300 -0.070 0.000 1.293 54 I CB 1.390 39.257 38.000 -0.221 0.000 1.403 54 I HN -0.027 nan 8.210 nan 0.000 0.484 55 V N 7.042 126.992 119.914 0.061 0.000 2.387 55 V HA 0.195 4.315 4.120 -0.000 0.000 0.260 55 V C 1.086 177.240 176.094 0.099 0.000 1.054 55 V CA -0.648 61.648 62.300 -0.006 0.000 0.967 55 V CB 0.700 32.397 31.823 -0.209 0.000 1.036 55 V HN 0.882 nan 8.190 nan 0.000 0.481 56 A N 4.503 127.362 122.820 0.066 0.000 2.587 56 A HA 0.147 4.467 4.320 -0.000 0.000 0.235 56 A C 1.803 179.447 177.584 0.100 0.000 1.044 56 A CA 0.659 52.741 52.037 0.074 0.000 0.754 56 A CB 0.061 19.089 19.000 0.047 0.000 0.968 56 A HN 1.122 nan 8.150 nan 0.000 0.509 57 T N -0.184 114.439 114.554 0.115 0.000 2.759 57 T HA -0.247 4.103 4.350 -0.000 0.000 0.269 57 T C 1.271 175.993 174.700 0.037 0.000 1.042 57 T CA 2.091 64.231 62.100 0.067 0.000 1.140 57 T CB -0.543 68.365 68.868 0.066 0.000 0.864 57 T HN 0.755 nan 8.240 nan 0.000 0.455 58 D N 0.975 121.403 120.400 0.047 0.000 2.182 58 D HA -0.088 4.551 4.640 -0.000 0.000 0.201 58 D C 2.144 178.480 176.300 0.061 0.000 0.986 58 D CA 1.292 55.322 54.000 0.049 0.000 0.847 58 D CB -0.288 40.542 40.800 0.050 0.000 0.942 58 D HN 0.459 nan 8.370 nan 0.000 0.467 59 S N -0.764 114.980 115.700 0.073 0.000 2.414 59 S HA 0.003 4.473 4.470 -0.000 0.000 0.227 59 S C 1.989 176.663 174.600 0.123 0.000 1.022 59 S CA 0.260 58.520 58.200 0.100 0.000 0.958 59 S CB -0.095 63.176 63.200 0.118 0.000 0.797 59 S HN 0.340 nan 8.310 nan 0.000 0.493 60 I N 1.786 122.421 120.570 0.109 0.000 2.226 60 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 60 I C 2.547 178.692 176.117 0.047 0.000 1.100 60 I CA 1.183 62.563 61.300 0.134 0.000 1.374 60 I CB -0.309 37.664 38.000 -0.045 0.000 1.057 60 I HN 0.251 nan 8.210 nan 0.000 0.413 61 K N 1.238 121.622 120.400 -0.026 0.000 2.020 61 K HA -0.256 4.064 4.320 -0.000 0.000 0.212 61 K C 1.978 178.488 176.600 -0.151 0.000 1.050 61 K CA 2.054 58.259 56.287 -0.138 0.000 0.929 61 K CB -0.133 32.321 32.500 -0.077 0.000 0.714 61 K HN 0.234 nan 8.250 nan 0.000 0.443 62 N N 0.274 118.990 118.700 0.027 0.000 2.094 62 N HA -0.135 4.604 4.740 -0.000 0.000 0.191 62 N C 1.728 177.272 175.510 0.057 0.000 1.023 62 N CA 1.999 55.116 53.050 0.111 0.000 0.857 62 N CB -0.832 37.718 38.487 0.105 0.000 1.013 62 N HN 0.304 nan 8.380 nan 0.000 0.426 63 T N 1.545 116.104 114.554 0.007 0.000 2.788 63 T HA -0.008 4.342 4.350 -0.000 0.000 0.268 63 T C 2.103 176.743 174.700 -0.099 0.000 1.044 63 T CA 0.662 62.703 62.100 -0.099 0.000 1.139 63 T CB -0.174 68.593 68.868 -0.168 0.000 0.867 63 T HN 0.204 nan 8.240 nan 0.000 0.454 64 I N -0.115 120.412 120.570 -0.072 0.000 2.226 64 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 64 I C 2.154 178.294 176.117 0.038 0.000 1.100 64 I CA 1.484 62.751 61.300 -0.056 0.000 1.374 64 I CB -0.356 37.535 38.000 -0.181 0.000 1.057 64 I HN 0.221 nan 8.210 nan 0.000 0.413 65 Y N 0.405 120.749 120.300 0.074 0.000 2.242 65 Y HA -0.127 4.423 4.550 -0.000 0.000 0.291 65 Y C 2.337 178.258 175.900 0.034 0.000 1.137 65 Y CA 1.019 59.154 58.100 0.058 0.000 1.181 65 Y CB -0.660 37.826 38.460 0.043 0.000 0.989 65 Y HN 0.092 nan 8.280 nan 0.000 0.527 66 I N -0.969 119.692 120.570 0.151 0.000 2.353 66 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 66 I C 2.088 178.228 176.117 0.039 0.000 1.119 66 I CA 1.417 62.757 61.300 0.066 0.000 1.417 66 I CB -0.503 37.504 38.000 0.013 0.000 1.078 66 I HN 0.134 nan 8.210 nan 0.000 0.421 67 T N 0.700 115.272 114.554 0.030 0.000 2.777 67 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 67 T C 2.051 176.877 174.700 0.210 0.000 1.040 67 T CA 1.438 63.579 62.100 0.068 0.000 1.141 67 T CB -0.266 68.597 68.868 -0.008 0.000 0.868 67 T HN 0.457 nan 8.240 nan 0.000 0.444 68 A N 1.383 124.340 122.820 0.230 0.000 1.968 68 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 68 A C 2.174 179.740 177.584 -0.030 0.000 1.169 68 A CA 1.694 53.726 52.037 -0.008 0.000 0.638 68 A CB -0.396 18.555 19.000 -0.082 0.000 0.812 68 A HN 0.351 nan 8.150 nan 0.000 0.446 69 K N 0.311 120.732 120.400 0.035 0.000 2.057 69 K HA -0.090 4.229 4.320 -0.000 0.000 0.206 69 K C 1.884 178.487 176.600 0.005 0.000 1.050 69 K CA 1.925 58.222 56.287 0.018 0.000 0.935 69 K CB -0.327 32.194 32.500 0.035 0.000 0.715 69 K HN 0.574 nan 8.250 nan 0.000 0.439 70 Q N -0.142 119.666 119.800 0.015 0.000 2.424 70 Q HA 0.124 4.464 4.340 -0.000 0.000 0.204 70 Q C -0.172 175.831 176.000 0.004 0.000 0.933 70 Q CA 0.166 55.973 55.803 0.007 0.000 0.929 70 Q CB 0.354 29.096 28.738 0.006 0.000 1.037 70 Q HN 0.278 nan 8.270 nan 0.000 0.511 71 N N 0.499 119.204 118.700 0.008 0.000 2.629 71 N HA 0.402 5.142 4.740 -0.000 0.000 0.279 71 N C -2.850 172.620 175.510 -0.067 0.000 1.344 71 N CA -1.549 51.504 53.050 0.004 0.000 0.789 71 N CB 1.812 40.346 38.487 0.078 0.000 1.508 71 N HN -0.179 nan 8.380 nan 0.000 0.516 72 P HA 0.109 nan 4.420 nan 0.000 0.285 72 P C 0.813 177.951 177.300 -0.270 0.000 1.259 72 P CA -0.263 62.724 63.100 -0.189 0.000 0.794 72 P CB 1.065 32.677 31.700 -0.147 0.000 0.940 73 V N -0.163 119.444 119.914 -0.513 0.000 3.649 73 V HA 0.168 4.288 4.120 -0.000 0.000 0.275 73 V C 0.724 176.525 176.094 -0.488 0.000 1.281 73 V CA 0.640 62.505 62.300 -0.726 0.000 1.143 73 V CB -0.502 30.782 31.823 -0.899 0.000 0.892 73 V HN 0.561 nan 8.190 nan 0.000 0.441 74 T N 2.384 116.669 114.554 -0.449 0.000 2.893 74 T HA 0.622 4.972 4.350 -0.000 0.000 0.293 74 T C -2.908 171.683 174.700 -0.181 0.000 1.027 74 T CA -1.473 60.440 62.100 -0.312 0.000 0.988 74 T CB 2.148 70.781 68.868 -0.392 0.000 1.043 74 T HN 0.329 nan 8.240 nan 0.000 0.461 75 P HA 0.375 nan 4.420 nan 0.000 0.278 75 P C -2.235 174.973 177.300 -0.153 0.000 1.258 75 P CA -1.596 61.440 63.100 -0.107 0.000 0.811 75 P CB 0.596 32.286 31.700 -0.017 0.000 1.063 76 P HA -0.122 nan 4.420 nan 0.000 0.222 76 P C 1.135 178.316 177.300 -0.199 0.000 1.147 76 P CA 1.299 64.335 63.100 -0.107 0.000 0.790 76 P CB 0.221 31.856 31.700 -0.109 0.000 0.780 77 E N -0.435 119.527 120.200 -0.397 0.000 2.110 77 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 77 E C 1.917 178.150 176.600 -0.612 0.000 0.988 77 E CA 0.688 56.671 56.400 -0.696 0.000 0.804 77 E CB -0.842 27.917 29.700 -1.569 0.000 0.745 77 E HN 0.132 nan 8.360 nan 0.000 0.458 78 L N -0.448 120.495 121.223 -0.467 0.000 2.068 78 L HA -0.013 4.327 4.340 -0.000 0.000 0.204 78 L C 1.928 178.710 176.870 -0.146 0.000 1.076 78 L CA 1.413 56.084 54.840 -0.282 0.000 0.753 78 L CB -0.571 41.386 42.059 -0.170 0.000 0.910 78 L HN 0.107 nan 8.230 nan 0.000 0.439 79 F N 0.853 120.665 119.950 -0.230 0.000 2.065 79 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 79 F C 2.228 177.939 175.800 -0.147 0.000 1.112 79 F CA 1.819 59.715 58.000 -0.175 0.000 1.212 79 F CB -1.110 37.788 39.000 -0.169 0.000 0.975 79 F HN 0.149 nan 8.300 nan 0.000 0.476 80 G N -1.241 107.371 108.800 -0.313 0.000 2.432 80 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 80 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 80 G C 1.831 176.558 174.900 -0.288 0.000 1.135 80 G CA 0.955 45.843 45.100 -0.354 0.000 0.767 80 G HN 0.443 nan 8.290 nan 0.000 0.550 81 S N 0.395 115.943 115.700 -0.254 0.000 2.355 81 S HA -0.028 4.442 4.470 -0.000 0.000 0.222 81 S C 2.285 176.783 174.600 -0.169 0.000 1.031 81 S CA 0.822 58.904 58.200 -0.198 0.000 0.993 81 S CB -0.203 62.863 63.200 -0.224 0.000 0.859 81 S HN 0.397 nan 8.310 nan 0.000 0.453 82 I N 0.980 121.436 120.570 -0.189 0.000 2.179 82 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 82 I C 2.284 178.300 176.117 -0.169 0.000 1.088 82 I CA 0.782 61.992 61.300 -0.150 0.000 1.357 82 I CB -0.364 37.570 38.000 -0.111 0.000 1.051 82 I HN 0.230 nan 8.210 nan 0.000 0.409 83 L N 1.269 122.301 121.223 -0.319 0.000 1.989 83 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 83 L C 2.485 179.365 176.870 0.016 0.000 1.071 83 L CA 2.373 57.059 54.840 -0.257 0.000 0.749 83 L CB -1.577 40.201 42.059 -0.469 0.000 0.890 83 L HN 0.244 nan 8.230 nan 0.000 0.431 84 G N -2.525 106.256 108.800 -0.032 0.000 2.442 84 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 84 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 84 G C 1.489 176.437 174.900 0.080 0.000 1.141 84 G CA 1.276 46.401 45.100 0.041 0.000 0.763 84 G HN 0.433 nan 8.290 nan 0.000 0.554 85 T N -0.276 114.285 114.554 0.012 0.000 2.812 85 T HA -0.075 4.275 4.350 -0.000 0.000 0.264 85 T C 1.990 176.687 174.700 -0.006 0.000 1.042 85 T CA 1.429 63.528 62.100 -0.003 0.000 1.140 85 T CB -0.315 68.532 68.868 -0.035 0.000 0.870 85 T HN 0.656 nan 8.240 nan 0.000 0.445 86 H N 0.475 119.475 119.070 -0.117 0.000 2.319 86 H HA -0.135 4.421 4.556 -0.000 0.000 0.297 86 H C 1.797 177.002 175.328 -0.205 0.000 1.097 86 H CA 1.907 57.819 56.048 -0.226 0.000 1.285 86 H CB -0.528 29.003 29.762 -0.385 0.000 1.368 86 H HN 0.374 nan 8.280 nan 0.000 0.495 87 F N 0.651 120.624 119.950 0.037 0.000 2.102 87 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 87 F C 2.618 178.422 175.800 0.006 0.000 1.105 87 F CA 1.514 59.566 58.000 0.087 0.000 1.239 87 F CB -0.476 38.594 39.000 0.116 0.000 0.991 87 F HN 0.348 nan 8.300 nan 0.000 0.474 88 I N -1.910 118.739 120.570 0.131 0.000 2.546 88 I HA -0.110 4.060 4.170 -0.000 0.000 0.255 88 I C 1.756 177.871 176.117 -0.003 0.000 1.163 88 I CA 1.405 62.742 61.300 0.063 0.000 1.457 88 I CB -0.579 37.450 38.000 0.048 0.000 1.092 88 I HN 0.157 nan 8.210 nan 0.000 0.434 89 E N 1.721 121.867 120.200 -0.090 0.000 2.076 89 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 89 E C 1.944 178.398 176.600 -0.243 0.000 0.979 89 E CA 0.864 57.177 56.400 -0.144 0.000 0.807 89 E CB -0.062 29.539 29.700 -0.164 0.000 0.761 89 E HN 0.350 nan 8.360 nan 0.000 0.454 90 K N 0.518 120.647 120.400 -0.452 0.000 2.057 90 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 90 K C -0.096 176.094 176.600 -0.682 0.000 1.050 90 K CA 1.055 56.925 56.287 -0.696 0.000 0.935 90 K CB -0.071 31.742 32.500 -1.145 0.000 0.715 90 K HN -0.014 nan 8.250 nan 0.000 0.439 91 Y N 0.683 120.958 120.300 -0.043 0.000 2.335 91 Y HA 0.314 4.864 4.550 -0.000 0.000 0.338 91 Y C 0.766 176.707 175.900 0.069 0.000 0.977 91 Y CA -1.033 57.105 58.100 0.064 0.000 1.114 91 Y CB 1.487 40.003 38.460 0.093 0.000 1.182 91 Y HN -0.039 nan 8.280 nan 0.000 0.463 92 N N 1.162 120.016 118.700 0.257 0.000 2.309 92 N HA -0.170 4.570 4.740 -0.000 0.000 0.182 92 N C 1.392 177.046 175.510 0.239 0.000 1.018 92 N CA 1.254 54.432 53.050 0.214 0.000 0.876 92 N CB -0.089 38.498 38.487 0.167 0.000 0.972 92 N HN 0.775 nan 8.380 nan 0.000 0.434 93 H N -1.050 118.030 119.070 0.017 0.000 2.551 93 H HA 0.213 4.769 4.556 -0.000 0.000 0.271 93 H C 0.036 175.072 175.328 -0.487 0.000 0.984 93 H CA -0.316 55.644 56.048 -0.147 0.000 1.164 93 H CB 0.186 29.933 29.762 -0.025 0.000 1.437 93 H HN -0.056 nan 8.280 nan 0.000 0.550 94 I N 3.007 123.181 120.570 -0.659 0.000 2.321 94 I HA 0.097 4.267 4.170 -0.000 0.000 0.291 94 I C 0.409 176.274 176.117 -0.421 0.000 0.998 94 I CA -0.489 60.473 61.300 -0.563 0.000 1.227 94 I CB 1.177 39.012 38.000 -0.276 0.000 1.368 94 I HN 0.267 nan 8.210 nan 0.000 0.466 95 H N 4.527 123.570 119.070 -0.045 0.000 2.740 95 H HA 0.525 5.081 4.556 -0.000 0.000 0.265 95 H C 0.321 175.621 175.328 -0.047 0.000 0.978 95 H CA 0.007 56.042 56.048 -0.023 0.000 1.198 95 H CB 1.139 30.900 29.762 -0.001 0.000 1.467 95 H HN 0.611 nan 8.280 nan 0.000 0.511 96 A N 0.634 123.438 122.820 -0.028 0.000 2.517 96 A HA 0.724 5.044 4.320 -0.000 0.000 0.297 96 A C -1.146 176.233 177.584 -0.341 0.000 1.050 96 A CA -0.154 51.787 52.037 -0.160 0.000 0.694 96 A CB 1.282 20.220 19.000 -0.104 0.000 1.277 96 A HN 0.204 nan 8.150 nan 0.000 0.400 97 A N 2.301 124.852 122.820 -0.449 0.000 2.343 97 A HA 0.760 5.080 4.320 -0.000 0.000 0.316 97 A C -0.944 176.260 177.584 -0.633 0.000 1.104 97 A CA -0.549 51.210 52.037 -0.464 0.000 0.768 97 A CB 0.703 19.577 19.000 -0.210 0.000 1.213 97 A HN 0.824 nan 8.150 nan 0.000 0.456 98 H N 2.106 121.087 119.070 -0.148 0.000 2.551 98 H HA 0.450 5.006 4.556 -0.000 0.000 0.321 98 H C -0.980 174.263 175.328 -0.141 0.000 1.028 98 H CA -0.382 55.594 56.048 -0.120 0.000 1.215 98 H CB 1.354 31.051 29.762 -0.108 0.000 1.414 98 H HN 0.332 nan 8.280 nan 0.000 0.480 99 V N 3.848 123.734 119.914 -0.046 0.000 2.417 99 V HA 0.193 4.313 4.120 -0.000 0.000 0.291 99 V C 0.203 176.256 176.094 -0.068 0.000 1.024 99 V CA -0.841 61.407 62.300 -0.087 0.000 0.861 99 V CB 1.685 33.430 31.823 -0.131 0.000 0.985 99 V HN 0.659 nan 8.190 nan 0.000 0.436 100 N N 3.831 122.492 118.700 -0.065 0.000 2.372 100 N HA 0.714 5.454 4.740 -0.000 0.000 0.285 100 N C -1.286 174.192 175.510 -0.052 0.000 1.008 100 N CA -0.412 52.602 53.050 -0.059 0.000 0.880 100 N CB 1.309 39.765 38.487 -0.051 0.000 1.239 100 N HN 0.662 nan 8.380 nan 0.000 0.484 101 I N 2.865 123.400 120.570 -0.058 0.000 2.499 101 I HA 0.355 4.525 4.170 -0.000 0.000 0.288 101 I C -0.902 175.164 176.117 -0.085 0.000 1.048 101 I CA -1.070 60.204 61.300 -0.043 0.000 1.062 101 I CB 2.006 39.998 38.000 -0.012 0.000 1.238 101 I HN 0.126 nan 8.210 nan 0.000 0.426 102 V N 5.047 124.895 119.914 -0.110 0.000 2.384 102 V HA 0.327 4.447 4.120 -0.000 0.000 0.287 102 V C -0.174 175.705 176.094 -0.359 0.000 1.020 102 V CA -0.521 61.648 62.300 -0.219 0.000 0.850 102 V CB 1.435 33.122 31.823 -0.227 0.000 0.987 102 V HN 0.812 nan 8.190 nan 0.000 0.436 103 C N 4.499 123.599 119.300 -0.333 0.000 2.350 103 C HA 0.636 5.096 4.460 -0.000 0.000 0.348 103 C C 0.226 174.969 174.990 -0.411 0.000 1.260 103 C CA -0.798 58.039 59.018 -0.301 0.000 1.966 103 C CB -0.336 27.297 27.740 -0.178 0.000 2.380 103 C HN 0.893 nan 8.230 nan 0.000 0.535 104 H N 0.120 119.139 119.070 -0.086 0.000 2.499 104 H HA 0.505 5.061 4.556 -0.000 0.000 0.340 104 H C -0.063 175.115 175.328 -0.250 0.000 1.148 104 H CA -0.513 55.430 56.048 -0.175 0.000 1.215 104 H CB 0.840 30.474 29.762 -0.213 0.000 1.529 104 H HN 0.512 nan 8.280 nan 0.000 0.510 105 R N 1.689 122.079 120.500 -0.182 0.000 2.340 105 R HA 0.123 4.463 4.340 -0.000 0.000 0.300 105 R C -0.974 175.108 176.300 -0.365 0.000 1.069 105 R CA 0.022 56.017 56.100 -0.175 0.000 0.984 105 R CB 0.702 30.960 30.300 -0.071 0.000 1.003 105 R HN 0.609 nan 8.270 nan 0.000 0.459 106 W N 1.976 123.288 121.300 0.021 0.000 2.516 106 W HA 0.200 4.860 4.660 -0.000 0.000 0.293 106 W C -0.547 176.040 176.519 0.113 0.000 1.006 106 W CA -0.647 56.716 57.345 0.029 0.000 1.483 106 W CB 2.039 31.403 29.460 -0.160 0.000 1.316 106 W HN 0.393 nan 8.180 nan 0.000 0.411 107 T N 3.412 118.212 114.554 0.411 0.000 2.771 107 T HA 0.204 4.554 4.350 -0.000 0.000 0.291 107 T C 0.351 175.276 174.700 0.374 0.000 0.954 107 T CA -0.563 61.730 62.100 0.322 0.000 1.045 107 T CB 0.652 69.641 68.868 0.201 0.000 0.917 107 T HN 0.269 nan 8.240 nan 0.000 0.484 108 R N 3.791 124.494 120.500 0.337 0.000 2.537 108 R HA 0.104 4.444 4.340 -0.000 0.000 0.281 108 R C 0.117 176.430 176.300 0.021 0.000 0.988 108 R CA 0.160 56.326 56.100 0.109 0.000 1.077 108 R CB 0.230 30.570 30.300 0.066 0.000 0.932 108 R HN 0.613 nan 8.270 nan 0.000 0.409 109 M N 3.387 122.931 119.600 -0.093 0.000 2.217 109 M HA 0.035 4.515 4.480 -0.000 0.000 0.354 109 M C -0.594 175.695 176.300 -0.018 0.000 1.225 109 M CA 0.433 55.708 55.300 -0.042 0.000 1.137 109 M CB 1.043 33.581 32.600 -0.103 0.000 1.576 109 M HN 0.571 nan 8.290 nan 0.000 0.461 110 D N 3.628 124.031 120.400 0.004 0.000 2.396 110 D HA 0.320 4.960 4.640 -0.000 0.000 0.225 110 D C -0.887 175.418 176.300 0.009 0.000 1.121 110 D CA -0.113 53.893 54.000 0.009 0.000 0.853 110 D CB 0.797 41.607 40.800 0.016 0.000 1.043 110 D HN 0.225 nan 8.370 nan 0.000 0.500 111 I N 2.862 123.443 120.570 0.018 0.000 2.339 111 I HA 0.167 4.337 4.170 -0.000 0.000 0.290 111 I C 0.097 176.223 176.117 0.015 0.000 0.994 111 I CA -0.539 60.773 61.300 0.020 0.000 1.191 111 I CB 1.419 39.450 38.000 0.053 0.000 1.343 111 I HN 0.433 nan 8.210 nan 0.000 0.458 112 D N 5.518 125.923 120.400 0.009 0.000 2.708 112 D HA -0.187 4.452 4.640 -0.000 0.000 0.236 112 D C 1.293 177.595 176.300 0.003 0.000 1.146 112 D CA 1.500 55.503 54.000 0.006 0.000 0.662 112 D CB -0.921 39.883 40.800 0.005 0.000 1.059 112 D HN 1.129 nan 8.370 nan 0.000 0.428 113 G N -0.614 108.188 108.800 0.005 0.000 2.234 113 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.260 113 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.260 113 G C 0.160 175.059 174.900 -0.000 0.000 0.987 113 G CA 0.759 45.861 45.100 0.004 0.000 0.625 113 G HN 0.623 nan 8.290 nan 0.000 0.532 114 K N 0.788 121.185 120.400 -0.006 0.000 2.292 114 K HA 0.588 4.907 4.320 -0.000 0.000 0.257 114 K C -3.098 173.489 176.600 -0.022 0.000 0.940 114 K CA -2.353 53.924 56.287 -0.017 0.000 0.811 114 K CB 2.967 35.447 32.500 -0.033 0.000 1.120 114 K HN 0.078 nan 8.250 nan 0.000 0.428 115 P HA -0.116 nan 4.420 nan 0.000 0.261 115 P C -0.486 176.766 177.300 -0.081 0.000 1.183 115 P CA 0.361 63.441 63.100 -0.033 0.000 0.761 115 P CB 0.227 31.913 31.700 -0.022 0.000 0.785 116 H N 6.415 125.378 119.070 -0.179 0.000 2.683 116 H HA 0.102 4.658 4.556 -0.000 0.000 0.339 116 H C -1.242 173.889 175.328 -0.328 0.000 1.081 116 H CA -1.589 54.301 56.048 -0.263 0.000 1.432 116 H CB 1.080 30.660 29.762 -0.304 0.000 1.462 116 H HN 0.272 nan 8.280 nan 0.000 0.557 117 P HA -0.110 nan 4.420 nan 0.000 0.222 117 P C 0.323 177.530 177.300 -0.155 0.000 1.147 117 P CA 1.546 64.432 63.100 -0.356 0.000 0.790 117 P CB 0.238 31.713 31.700 -0.375 0.000 0.780 118 H N -4.243 114.846 119.070 0.033 0.000 3.192 118 H HA 0.469 5.025 4.556 -0.000 0.000 0.247 118 H C -0.882 174.317 175.328 -0.215 0.000 1.203 118 H CA -0.399 55.642 56.048 -0.012 0.000 0.973 118 H CB -0.103 29.735 29.762 0.126 0.000 2.500 118 H HN -0.203 nan 8.280 nan 0.000 0.678 119 S N 1.229 116.619 115.700 -0.517 0.000 2.502 119 S HA 0.608 5.078 4.470 -0.000 0.000 0.304 119 S C -1.058 173.079 174.600 -0.772 0.000 1.097 119 S CA -0.456 57.454 58.200 -0.484 0.000 1.045 119 S CB 1.241 64.122 63.200 -0.531 0.000 1.019 119 S HN 0.280 nan 8.310 nan 0.000 0.481 120 F N 1.611 121.562 119.950 0.001 0.000 2.620 120 F HA 0.700 5.227 4.527 -0.000 0.000 0.320 120 F C -0.164 175.772 175.800 0.227 0.000 1.069 120 F CA -0.999 57.066 58.000 0.109 0.000 0.953 120 F CB 1.229 40.285 39.000 0.092 0.000 1.322 120 F HN 0.396 nan 8.300 nan 0.000 0.479 121 I N 1.053 121.941 120.570 0.530 0.000 2.730 121 I HA 0.545 4.715 4.170 -0.000 0.000 0.298 121 I C -0.964 175.392 176.117 0.398 0.000 1.089 121 I CA -1.080 60.479 61.300 0.431 0.000 1.041 121 I CB 1.922 40.049 38.000 0.212 0.000 1.235 121 I HN 0.658 nan 8.210 nan 0.000 0.423 122 R N 5.072 125.684 120.500 0.187 0.000 2.408 122 R HA 0.198 4.538 4.340 -0.000 0.000 0.308 122 R C 0.366 176.645 176.300 -0.035 0.000 1.210 122 R CA -0.254 55.755 56.100 -0.152 0.000 1.115 122 R CB 0.110 30.145 30.300 -0.442 0.000 1.127 122 R HN 0.703 nan 8.270 nan 0.000 0.523 123 D N 1.356 121.764 120.400 0.013 0.000 2.077 123 D HA -0.116 4.523 4.640 -0.000 0.000 0.197 123 D C 0.363 176.667 176.300 0.007 0.000 0.983 123 D CA 0.893 54.912 54.000 0.031 0.000 0.841 123 D CB -0.401 40.436 40.800 0.061 0.000 0.992 123 D HN 0.383 nan 8.370 nan 0.000 0.450 124 S N -1.119 114.583 115.700 0.003 0.000 2.747 124 S HA 0.301 4.771 4.470 -0.000 0.000 0.300 124 S C 0.354 174.939 174.600 -0.026 0.000 1.121 124 S CA -0.530 57.669 58.200 -0.001 0.000 0.995 124 S CB 1.803 65.016 63.200 0.023 0.000 1.113 124 S HN -0.066 nan 8.310 nan 0.000 0.547 125 E N 1.046 121.238 120.200 -0.014 0.000 2.479 125 E HA 0.186 4.535 4.350 -0.000 0.000 0.193 125 E C 0.141 176.745 176.600 0.006 0.000 1.049 125 E CA 0.031 56.424 56.400 -0.011 0.000 0.870 125 E CB -0.158 29.538 29.700 -0.006 0.000 0.944 125 E HN 0.686 nan 8.360 nan 0.000 0.492 126 E N 1.688 121.898 120.200 0.017 0.000 2.415 126 E HA -0.026 4.324 4.350 -0.000 0.000 0.263 126 E C -0.377 176.243 176.600 0.033 0.000 0.995 126 E CA 0.165 56.589 56.400 0.041 0.000 0.915 126 E CB 0.440 30.185 29.700 0.075 0.000 0.951 126 E HN -0.206 nan 8.360 nan 0.000 0.449 127 K N 3.918 124.333 120.400 0.024 0.000 2.208 127 K HA 0.365 4.685 4.320 -0.000 0.000 0.247 127 K C -0.267 176.344 176.600 0.019 0.000 0.953 127 K CA -0.802 55.467 56.287 -0.030 0.000 0.837 127 K CB 1.740 34.186 32.500 -0.089 0.000 1.131 127 K HN 0.500 nan 8.250 nan 0.000 0.431 128 R N 1.982 122.443 120.500 -0.064 0.000 2.343 128 R HA 0.283 4.623 4.340 -0.000 0.000 0.320 128 R C -1.038 175.182 176.300 -0.132 0.000 0.956 128 R CA -0.275 55.780 56.100 -0.076 0.000 0.836 128 R CB 0.533 30.637 30.300 -0.326 0.000 1.151 128 R HN 0.712 nan 8.270 nan 0.000 0.450 129 N N 1.848 120.483 118.700 -0.109 0.000 2.381 129 N HA 0.574 5.314 4.740 -0.000 0.000 0.294 129 N C -1.390 174.027 175.510 -0.156 0.000 1.216 129 N CA -0.899 52.071 53.050 -0.133 0.000 0.803 129 N CB 2.511 40.927 38.487 -0.118 0.000 1.372 129 N HN 0.354 nan 8.380 nan 0.000 0.500 130 V N -2.282 117.550 119.914 -0.137 0.000 2.932 130 V HA 0.570 4.690 4.120 -0.000 0.000 0.307 130 V C -1.434 174.595 176.094 -0.107 0.000 1.147 130 V CA -0.797 61.420 62.300 -0.138 0.000 0.951 130 V CB 1.762 33.496 31.823 -0.149 0.000 1.031 130 V HN 0.795 nan 8.190 nan 0.000 0.426 131 Q N 2.457 122.202 119.800 -0.090 0.000 2.310 131 Q HA 0.774 5.114 4.340 -0.000 0.000 0.270 131 Q C -2.011 173.966 176.000 -0.038 0.000 1.025 131 Q CA -0.628 55.140 55.803 -0.059 0.000 0.772 131 Q CB 2.322 31.031 28.738 -0.048 0.000 1.253 131 Q HN 0.869 nan 8.270 nan 0.000 0.450 132 V N 4.114 124.003 119.914 -0.042 0.000 2.448 132 V HA 0.403 4.523 4.120 -0.000 0.000 0.295 132 V C -0.869 175.219 176.094 -0.010 0.000 1.025 132 V CA -0.723 61.555 62.300 -0.037 0.000 0.859 132 V CB 1.841 33.606 31.823 -0.097 0.000 0.988 132 V HN 0.805 nan 8.190 nan 0.000 0.431 133 D N 3.875 124.289 120.400 0.024 0.000 2.440 133 D HA 0.414 5.054 4.640 -0.000 0.000 0.239 133 D C -0.784 175.499 176.300 -0.027 0.000 1.084 133 D CA -0.138 53.877 54.000 0.024 0.000 0.843 133 D CB 2.535 43.422 40.800 0.145 0.000 1.097 133 D HN 0.254 nan 8.370 nan 0.000 0.531 134 V N 2.966 122.811 119.914 -0.115 0.000 2.313 134 V HA 0.264 4.384 4.120 -0.000 0.000 0.278 134 V C 0.130 176.171 176.094 -0.089 0.000 1.017 134 V CA -0.679 61.578 62.300 -0.072 0.000 0.823 134 V CB 1.648 33.431 31.823 -0.067 0.000 1.010 134 V HN 0.250 nan 8.190 nan 0.000 0.443 135 V N 3.709 123.606 119.914 -0.028 0.000 2.448 135 V HA 0.361 4.481 4.120 -0.000 0.000 0.295 135 V C 0.295 176.400 176.094 0.018 0.000 1.025 135 V CA -0.890 61.407 62.300 -0.005 0.000 0.859 135 V CB 1.824 33.661 31.823 0.023 0.000 0.988 135 V HN 0.906 nan 8.190 nan 0.000 0.431 136 E N 3.130 123.351 120.200 0.035 0.000 2.606 136 E HA 0.273 4.622 4.350 -0.000 0.000 0.248 136 E C 1.183 177.790 176.600 0.012 0.000 1.005 136 E CA 1.074 57.495 56.400 0.035 0.000 0.946 136 E CB 0.189 29.928 29.700 0.065 0.000 0.928 136 E HN 1.148 nan 8.360 nan 0.000 0.494 137 G N 4.360 113.168 108.800 0.012 0.000 2.221 137 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.265 137 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.265 137 G C 0.279 175.188 174.900 0.014 0.000 1.041 137 G CA 0.689 45.794 45.100 0.008 0.000 0.807 137 G HN 0.642 nan 8.290 nan 0.000 0.502 138 K N -0.979 119.435 120.400 0.023 0.000 2.637 138 K HA 0.448 4.768 4.320 -0.000 0.000 0.184 138 K C 1.331 177.957 176.600 0.043 0.000 1.200 138 K CA 0.049 56.353 56.287 0.029 0.000 1.122 138 K CB 1.018 33.534 32.500 0.028 0.000 0.926 138 K HN 1.523 nan 8.250 nan 0.000 0.535 139 G N 2.184 111.013 108.800 0.048 0.000 2.601 139 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.261 139 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.261 139 G C -0.377 174.569 174.900 0.078 0.000 1.289 139 G CA -0.377 44.767 45.100 0.073 0.000 0.920 139 G HN 0.157 nan 8.290 nan 0.000 0.571 140 I N 1.245 121.893 120.570 0.130 0.000 2.382 140 I HA 0.310 4.480 4.170 -0.000 0.000 0.286 140 I C -0.961 175.276 176.117 0.200 0.000 1.002 140 I CA -0.693 60.688 61.300 0.135 0.000 1.135 140 I CB 1.784 39.858 38.000 0.123 0.000 1.288 140 I HN 0.288 nan 8.210 nan 0.000 0.448 141 D N 7.860 128.343 120.400 0.138 0.000 2.198 141 D HA 0.568 5.208 4.640 -0.000 0.000 0.245 141 D C -0.312 176.083 176.300 0.158 0.000 1.079 141 D CA 0.030 54.121 54.000 0.152 0.000 0.854 141 D CB 2.406 43.267 40.800 0.102 0.000 1.148 141 D HN 0.305 nan 8.370 nan 0.000 0.456 142 I N 1.661 122.375 120.570 0.240 0.000 2.499 142 I HA 0.252 4.422 4.170 -0.000 0.000 0.288 142 I C -0.159 176.136 176.117 0.296 0.000 1.048 142 I CA -0.718 60.712 61.300 0.217 0.000 1.062 142 I CB 1.867 39.993 38.000 0.211 0.000 1.238 142 I HN -0.100 nan 8.210 nan 0.000 0.426 143 K N 4.429 124.904 120.400 0.124 0.000 2.425 143 K HA 0.531 4.851 4.320 -0.000 0.000 0.259 143 K C -0.864 175.661 176.600 -0.126 0.000 0.978 143 K CA -0.382 55.916 56.287 0.020 0.000 0.883 143 K CB 2.018 34.496 32.500 -0.037 0.000 1.110 143 K HN 0.508 nan 8.250 nan 0.000 0.436 144 S N 1.006 116.512 115.700 -0.323 0.000 2.617 144 S HA 0.607 5.077 4.470 -0.000 0.000 0.283 144 S C -0.492 173.405 174.600 -1.172 0.000 1.189 144 S CA -0.790 57.041 58.200 -0.616 0.000 1.036 144 S CB 1.460 64.352 63.200 -0.513 0.000 1.014 144 S HN 0.705 nan 8.310 nan 0.000 0.522 145 S N 0.450 115.638 115.700 -0.854 0.000 2.587 145 S HA 0.716 5.186 4.470 -0.000 0.000 0.269 145 S C -1.734 172.804 174.600 -0.102 0.000 1.154 145 S CA -1.100 56.719 58.200 -0.635 0.000 0.824 145 S CB 0.503 63.500 63.200 -0.337 0.000 1.118 145 S HN 0.735 nan 8.310 nan 0.000 0.462 146 L N -0.507 120.791 121.223 0.125 0.000 2.401 146 L HA 1.030 5.370 4.340 -0.000 0.000 0.266 146 L C -0.406 176.533 176.870 0.114 0.000 0.991 146 L CA -0.553 54.434 54.840 0.245 0.000 0.818 146 L CB 1.677 43.997 42.059 0.435 0.000 1.321 146 L HN 1.098 nan 8.230 nan 0.000 0.413 147 S N -0.479 115.271 115.700 0.083 0.000 2.607 147 S HA 0.818 5.288 4.470 -0.000 0.000 0.273 147 S C 0.455 175.077 174.600 0.036 0.000 1.148 147 S CA -0.268 57.956 58.200 0.039 0.000 0.833 147 S CB 1.160 64.363 63.200 0.006 0.000 1.130 147 S HN 2.285 nan 8.310 nan 0.000 0.470 148 G N -0.276 108.535 108.800 0.018 0.000 2.153 148 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.252 148 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.252 148 G C -0.278 174.629 174.900 0.010 0.000 0.994 148 G CA 0.360 45.466 45.100 0.011 0.000 0.698 148 G HN 1.429 nan 8.290 nan 0.000 0.521 149 L N 1.959 123.188 121.223 0.010 0.000 2.261 149 L HA 0.728 5.068 4.340 -0.000 0.000 0.289 149 L C 0.165 177.000 176.870 -0.058 0.000 1.059 149 L CA -0.338 54.496 54.840 -0.010 0.000 0.816 149 L CB 0.917 42.977 42.059 0.001 0.000 1.191 149 L HN 0.064 nan 8.230 nan 0.000 0.431 150 T N 5.858 120.375 114.554 -0.062 0.000 2.758 150 T HA 0.652 5.002 4.350 -0.000 0.000 0.285 150 T C -0.348 174.276 174.700 -0.127 0.000 0.981 150 T CA -0.346 61.703 62.100 -0.084 0.000 0.965 150 T CB 1.073 69.917 68.868 -0.039 0.000 0.927 150 T HN 0.592 nan 8.240 nan 0.000 0.448 151 V N 2.256 122.038 119.914 -0.221 0.000 3.040 151 V HA 0.908 5.028 4.120 -0.000 0.000 0.312 151 V C -1.021 174.965 176.094 -0.181 0.000 1.115 151 V CA -1.206 60.916 62.300 -0.296 0.000 0.998 151 V CB 2.075 33.468 31.823 -0.715 0.000 1.042 151 V HN 0.830 nan 8.190 nan 0.000 0.433 152 L N 2.553 123.767 121.223 -0.014 0.000 2.445 152 L HA 0.763 5.103 4.340 -0.000 0.000 0.262 152 L C -0.910 176.076 176.870 0.193 0.000 0.974 152 L CA -0.604 54.283 54.840 0.079 0.000 0.822 152 L CB 2.141 44.149 42.059 -0.085 0.000 1.339 152 L HN 1.031 nan 8.230 nan 0.000 0.409 153 K N 1.405 121.891 120.400 0.143 0.000 2.376 153 K HA 0.405 4.725 4.320 -0.000 0.000 0.257 153 K C 0.134 176.670 176.600 -0.106 0.000 0.939 153 K CA -0.258 56.023 56.287 -0.010 0.000 0.809 153 K CB 1.846 34.230 32.500 -0.194 0.000 1.121 153 K HN 0.547 nan 8.250 nan 0.000 0.425 154 S N 1.245 116.883 115.700 -0.104 0.000 2.555 154 S HA -0.054 4.415 4.470 -0.000 0.000 0.230 154 S C 0.720 175.255 174.600 -0.107 0.000 0.978 154 S CA 0.720 58.839 58.200 -0.136 0.000 0.934 154 S CB -0.222 62.924 63.200 -0.089 0.000 0.766 154 S HN 0.820 nan 8.310 nan 0.000 0.533 155 T N 0.125 114.629 114.554 -0.084 0.000 2.658 155 T HA 0.393 4.743 4.350 -0.000 0.000 0.306 155 T C -1.538 173.128 174.700 -0.057 0.000 1.544 155 T CA -0.356 61.717 62.100 -0.045 0.000 0.991 155 T CB 0.128 68.991 68.868 -0.009 0.000 1.774 155 T HN 0.039 nan 8.240 nan 0.000 0.479 156 N N 0.178 118.868 118.700 -0.016 0.000 2.783 156 N HA -0.111 4.629 4.740 -0.000 0.000 0.247 156 N C -1.134 174.349 175.510 -0.046 0.000 1.089 156 N CA 1.457 54.495 53.050 -0.021 0.000 0.690 156 N CB -1.146 37.311 38.487 -0.051 0.000 0.991 156 N HN 0.749 nan 8.380 nan 0.000 0.552 157 S N -0.638 115.055 115.700 -0.011 0.000 2.536 157 S HA 0.760 5.230 4.470 -0.000 0.000 0.271 157 S C -1.052 173.585 174.600 0.061 0.000 1.134 157 S CA -0.556 57.637 58.200 -0.013 0.000 0.897 157 S CB 1.436 64.600 63.200 -0.061 0.000 1.094 157 S HN 0.229 nan 8.310 nan 0.000 0.473 158 Q N 1.662 121.514 119.800 0.086 0.000 2.605 158 Q HA 0.748 5.088 4.340 -0.000 0.000 0.296 158 Q C -1.877 174.210 176.000 0.144 0.000 1.056 158 Q CA -0.812 55.067 55.803 0.127 0.000 0.778 158 Q CB 2.032 30.906 28.738 0.227 0.000 1.497 158 Q HN 0.568 nan 8.270 nan 0.000 0.443 159 F N 2.244 122.135 119.950 -0.100 0.000 2.839 159 F HA 0.582 5.109 4.527 -0.000 0.000 0.344 159 F C -2.199 173.589 175.800 -0.021 0.000 1.242 159 F CA -0.480 57.445 58.000 -0.124 0.000 1.091 159 F CB 1.065 40.037 39.000 -0.046 0.000 1.374 159 F HN 0.650 nan 8.300 nan 0.000 0.553 160 W N 3.808 124.780 121.300 -0.546 0.000 3.153 160 W HA 0.557 5.217 4.660 -0.000 0.000 0.316 160 W C 0.154 176.388 176.519 -0.476 0.000 1.255 160 W CA -1.277 55.678 57.345 -0.651 0.000 1.192 160 W CB 1.001 29.953 29.460 -0.846 0.000 1.400 160 W HN 1.278 nan 8.180 nan 0.000 0.568 161 G N 0.804 109.434 108.800 -0.283 0.000 2.194 161 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.236 161 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.236 161 G C -0.218 174.513 174.900 -0.282 0.000 0.987 161 G CA 0.146 45.136 45.100 -0.184 0.000 0.635 161 G HN 1.023 nan 8.290 nan 0.000 0.520 162 F N 0.347 120.107 119.950 -0.316 0.000 2.440 162 F HA 0.726 5.253 4.527 -0.000 0.000 0.323 162 F C 0.914 176.659 175.800 -0.092 0.000 1.192 162 F CA -1.394 56.478 58.000 -0.213 0.000 1.252 162 F CB 0.496 39.322 39.000 -0.289 0.000 1.214 162 F HN 0.167 nan 8.300 nan 0.000 0.578 163 L N 2.625 123.975 121.223 0.212 0.000 2.490 163 L HA 0.278 4.618 4.340 -0.000 0.000 0.274 163 L C -0.426 176.565 176.870 0.201 0.000 1.201 163 L CA 0.018 54.942 54.840 0.140 0.000 0.869 163 L CB 0.254 42.392 42.059 0.132 0.000 1.123 163 L HN 0.789 nan 8.230 nan 0.000 0.484 164 R N 3.856 124.414 120.500 0.097 0.000 2.686 164 R HA 0.570 4.910 4.340 -0.000 0.000 0.286 164 R C -1.472 174.883 176.300 0.092 0.000 0.969 164 R CA -0.785 55.379 56.100 0.107 0.000 0.898 164 R CB 1.900 32.212 30.300 0.020 0.000 1.183 164 R HN 0.800 nan 8.270 nan 0.000 0.456 165 D N -0.369 120.097 120.400 0.110 0.000 3.182 165 D HA -0.099 4.541 4.640 -0.000 0.000 0.352 165 D C 0.244 176.569 176.300 0.043 0.000 1.421 165 D CA -0.690 53.361 54.000 0.086 0.000 0.912 165 D CB -0.035 40.845 40.800 0.133 0.000 1.461 165 D HN 0.421 nan 8.370 nan 0.000 0.548 166 E N -0.440 119.731 120.200 -0.049 0.000 2.515 166 E HA -0.120 4.230 4.350 -0.000 0.000 0.201 166 E C 0.141 176.540 176.600 -0.335 0.000 1.071 166 E CA 0.810 57.083 56.400 -0.211 0.000 0.880 166 E CB -0.445 29.071 29.700 -0.306 0.000 0.828 166 E HN 0.570 nan 8.360 nan 0.000 0.540 167 Y N 0.744 121.066 120.300 0.037 0.000 2.445 167 Y HA 0.206 4.756 4.550 -0.000 0.000 0.247 167 Y C 0.742 176.669 175.900 0.045 0.000 1.129 167 Y CA 0.020 58.141 58.100 0.035 0.000 1.251 167 Y CB 0.774 39.254 38.460 0.032 0.000 1.176 167 Y HN -0.131 nan 8.280 nan 0.000 0.522 168 T N 0.085 114.742 114.554 0.173 0.000 2.889 168 T HA 0.306 4.655 4.350 -0.000 0.000 0.291 168 T C 1.067 175.835 174.700 0.113 0.000 0.995 168 T CA 0.370 62.567 62.100 0.161 0.000 1.092 168 T CB 1.382 70.378 68.868 0.213 0.000 0.954 168 T HN 0.362 nan 8.240 nan 0.000 0.506 169 T N -0.632 113.986 114.554 0.106 0.000 3.028 169 T HA 0.198 4.548 4.350 -0.000 0.000 0.262 169 T C 0.345 175.095 174.700 0.085 0.000 0.916 169 T CA -0.474 61.671 62.100 0.074 0.000 0.873 169 T CB -0.163 68.730 68.868 0.041 0.000 1.232 169 T HN 0.306 nan 8.240 nan 0.000 0.529 170 L N 2.837 124.127 121.223 0.112 0.000 2.490 170 L HA 0.399 4.739 4.340 -0.000 0.000 0.274 170 L C 0.036 177.054 176.870 0.246 0.000 1.201 170 L CA 0.278 55.192 54.840 0.123 0.000 0.869 170 L CB 0.294 42.380 42.059 0.045 0.000 1.123 170 L HN 0.100 nan 8.230 nan 0.000 0.484 171 K N 3.870 124.377 120.400 0.178 0.000 2.118 171 K HA 0.295 4.615 4.320 -0.000 0.000 0.267 171 K C -0.411 176.305 176.600 0.194 0.000 0.991 171 K CA -0.629 55.756 56.287 0.162 0.000 0.916 171 K CB 0.880 33.447 32.500 0.111 0.000 1.041 171 K HN 0.631 nan 8.250 nan 0.000 0.455 172 E N 0.742 121.000 120.200 0.096 0.000 2.383 172 E HA 0.042 4.391 4.350 -0.000 0.000 0.264 172 E C -0.238 176.285 176.600 -0.127 0.000 1.050 172 E CA 0.179 56.533 56.400 -0.076 0.000 0.896 172 E CB 1.201 30.735 29.700 -0.276 0.000 0.982 172 E HN 0.327 nan 8.360 nan 0.000 0.424 173 T N 0.948 115.328 114.554 -0.290 0.000 2.896 173 T HA 0.306 4.655 4.350 -0.000 0.000 0.297 173 T C -0.862 173.615 174.700 -0.370 0.000 1.108 173 T CA -0.637 61.393 62.100 -0.117 0.000 1.004 173 T CB 0.721 69.644 68.868 0.092 0.000 1.159 173 T HN 0.577 nan 8.240 nan 0.000 0.499 174 W N 1.389 122.796 121.300 0.180 0.000 2.714 174 W HA 0.311 4.971 4.660 -0.000 0.000 0.353 174 W C -0.200 176.404 176.519 0.142 0.000 0.999 174 W CA -0.271 57.173 57.345 0.166 0.000 1.629 174 W CB 0.733 30.210 29.460 0.028 0.000 1.106 174 W HN 0.591 nan 8.180 nan 0.000 0.545 175 D N 0.924 121.470 120.400 0.245 0.000 2.764 175 D HA 0.266 4.906 4.640 -0.000 0.000 0.227 175 D C -0.588 175.798 176.300 0.143 0.000 1.347 175 D CA -0.002 54.103 54.000 0.175 0.000 0.953 175 D CB 1.173 42.076 40.800 0.171 0.000 1.476 175 D HN 0.015 nan 8.370 nan 0.000 0.585 176 R N 1.874 122.429 120.500 0.091 0.000 2.752 176 R HA 0.654 4.994 4.340 -0.000 0.000 0.271 176 R C -0.930 175.353 176.300 -0.029 0.000 1.026 176 R CA -0.953 55.185 56.100 0.064 0.000 0.901 176 R CB 0.759 31.123 30.300 0.106 0.000 1.243 176 R HN 0.178 nan 8.270 nan 0.000 0.463 177 I N 1.642 122.155 120.570 -0.096 0.000 2.441 177 I HA 0.191 4.361 4.170 -0.000 0.000 0.287 177 I C -0.682 175.372 176.117 -0.105 0.000 1.049 177 I CA -0.770 60.408 61.300 -0.203 0.000 1.381 177 I CB 1.366 39.109 38.000 -0.428 0.000 1.409 177 I HN 0.393 nan 8.210 nan 0.000 0.523 178 L N 7.087 128.250 121.223 -0.099 0.000 2.325 178 L HA 0.566 4.906 4.340 -0.000 0.000 0.281 178 L C -0.496 176.412 176.870 0.063 0.000 1.004 178 L CA 0.346 55.174 54.840 -0.020 0.000 0.823 178 L CB 1.451 43.482 42.059 -0.047 0.000 1.236 178 L HN 0.529 nan 8.230 nan 0.000 0.415 179 S N 3.089 118.816 115.700 0.044 0.000 2.541 179 S HA 0.881 5.351 4.470 -0.000 0.000 0.280 179 S C -0.889 173.722 174.600 0.018 0.000 1.112 179 S CA -0.242 57.984 58.200 0.044 0.000 0.925 179 S CB 1.438 64.659 63.200 0.034 0.000 1.067 179 S HN 0.873 nan 8.310 nan 0.000 0.479 180 T N 2.170 116.700 114.554 -0.041 0.000 2.830 180 T HA 0.392 4.742 4.350 -0.000 0.000 0.322 180 T C -2.318 172.324 174.700 -0.096 0.000 1.501 180 T CA -0.633 61.428 62.100 -0.065 0.000 1.036 180 T CB 1.270 70.113 68.868 -0.042 0.000 1.379 180 T HN 0.577 nan 8.240 nan 0.000 0.493 181 D N 1.683 122.047 120.400 -0.061 0.000 2.177 181 D HA 0.505 5.145 4.640 -0.000 0.000 0.247 181 D C -0.356 175.925 176.300 -0.032 0.000 1.063 181 D CA -0.081 53.889 54.000 -0.049 0.000 0.867 181 D CB 1.836 42.620 40.800 -0.026 0.000 1.168 181 D HN 0.279 nan 8.370 nan 0.000 0.445 182 V N 2.597 122.497 119.914 -0.023 0.000 2.370 182 V HA 0.184 4.304 4.120 -0.000 0.000 0.283 182 V C 0.077 176.201 176.094 0.050 0.000 1.023 182 V CA -0.642 61.678 62.300 0.033 0.000 0.857 182 V CB 1.714 33.558 31.823 0.035 0.000 0.985 182 V HN 0.411 nan 8.190 nan 0.000 0.443 183 D N 4.047 124.484 120.400 0.061 0.000 2.381 183 D HA 0.643 5.283 4.640 -0.000 0.000 0.235 183 D C -0.509 175.766 176.300 -0.042 0.000 1.068 183 D CA -0.026 53.986 54.000 0.021 0.000 0.832 183 D CB 2.053 42.858 40.800 0.009 0.000 1.101 183 D HN 0.690 nan 8.370 nan 0.000 0.515 184 A N 2.859 125.632 122.820 -0.079 0.000 2.335 184 A HA 0.592 4.912 4.320 -0.000 0.000 0.304 184 A C -0.373 177.189 177.584 -0.037 0.000 1.118 184 A CA -0.577 51.306 52.037 -0.257 0.000 0.757 184 A CB 1.320 20.145 19.000 -0.291 0.000 1.188 184 A HN 0.361 nan 8.150 nan 0.000 0.460 185 T N 2.677 117.168 114.554 -0.104 0.000 2.792 185 T HA 0.572 4.922 4.350 -0.000 0.000 0.280 185 T C -0.839 173.898 174.700 0.063 0.000 0.990 185 T CA -0.048 61.975 62.100 -0.127 0.000 0.960 185 T CB 0.419 69.209 68.868 -0.131 0.000 0.939 185 T HN 0.720 nan 8.240 nan 0.000 0.439 186 W N 2.521 123.748 121.300 -0.122 0.000 2.471 186 W HA 0.694 5.354 4.660 -0.000 0.000 0.318 186 W C -0.338 176.078 176.519 -0.171 0.000 1.034 186 W CA -1.261 55.968 57.345 -0.194 0.000 1.224 186 W CB 0.647 29.933 29.460 -0.289 0.000 1.335 186 W HN 0.499 nan 8.180 nan 0.000 0.452 187 Q N 3.316 123.110 119.800 -0.010 0.000 2.294 187 Q HA 0.299 4.639 4.340 -0.000 0.000 0.257 187 Q C -0.770 175.223 176.000 -0.013 0.000 0.955 187 Q CA -0.334 55.477 55.803 0.013 0.000 0.936 187 Q CB 0.790 29.541 28.738 0.023 0.000 1.188 187 Q HN 0.607 nan 8.270 nan 0.000 0.420 188 W N 3.086 124.463 121.300 0.127 0.000 2.129 188 W HA 0.227 4.886 4.660 -0.000 0.000 0.349 188 W C 0.441 176.912 176.519 -0.079 0.000 1.279 188 W CA -0.369 57.035 57.345 0.098 0.000 1.306 188 W CB 0.442 30.084 29.460 0.303 0.000 1.140 188 W HN 0.441 nan 8.180 nan 0.000 0.613 189 K N 3.112 123.522 120.400 0.017 0.000 2.270 189 K HA -0.032 4.287 4.320 -0.000 0.000 0.276 189 K C 0.402 176.789 176.600 -0.356 0.000 1.023 189 K CA -0.471 55.723 56.287 -0.156 0.000 0.955 189 K CB 0.399 32.797 32.500 -0.169 0.000 0.975 189 K HN 0.578 nan 8.250 nan 0.000 0.471 190 N N 3.634 122.233 118.700 -0.168 0.000 2.217 190 N HA -0.130 4.610 4.740 -0.000 0.000 0.268 190 N C -1.199 174.193 175.510 -0.197 0.000 1.290 190 N CA 0.598 53.585 53.050 -0.105 0.000 0.831 190 N CB 0.064 38.540 38.487 -0.018 0.000 1.057 190 N HN 0.280 nan 8.380 nan 0.000 0.481 191 F N 0.987 120.998 119.950 0.101 0.000 2.425 191 F HA 0.156 4.683 4.527 -0.000 0.000 0.331 191 F C 1.757 177.596 175.800 0.066 0.000 1.085 191 F CA -0.638 57.421 58.000 0.099 0.000 1.028 191 F CB 1.667 40.729 39.000 0.103 0.000 1.177 191 F HN 0.549 nan 8.300 nan 0.000 0.487 192 S N 0.575 116.430 115.700 0.258 0.000 2.496 192 S HA 0.491 4.961 4.470 -0.000 0.000 0.224 192 S C 0.578 175.245 174.600 0.112 0.000 0.996 192 S CA 0.515 58.800 58.200 0.142 0.000 0.927 192 S CB -0.384 62.879 63.200 0.106 0.000 0.774 192 S HN 1.056 nan 8.310 nan 0.000 0.524 193 G N -0.322 108.553 108.800 0.126 0.000 2.320 193 G HA2 0.329 4.289 3.960 -0.000 0.000 0.296 193 G HA3 0.329 4.289 3.960 -0.000 0.000 0.296 193 G C -0.104 174.813 174.900 0.029 0.000 1.306 193 G CA -0.343 44.794 45.100 0.061 0.000 0.836 193 G HN 0.143 nan 8.290 nan 0.000 0.517 194 L N -0.152 121.063 121.223 -0.013 0.000 2.131 194 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 194 L C 3.010 179.845 176.870 -0.059 0.000 1.092 194 L CA 1.829 56.637 54.840 -0.053 0.000 0.759 194 L CB -0.143 41.885 42.059 -0.053 0.000 0.903 194 L HN 0.776 nan 8.230 nan 0.000 0.435 195 Q N -0.569 119.211 119.800 -0.033 0.000 2.124 195 Q HA -0.267 4.073 4.340 -0.000 0.000 0.202 195 Q C 2.070 178.039 176.000 -0.052 0.000 0.977 195 Q CA 1.681 57.461 55.803 -0.039 0.000 0.850 195 Q CB 0.058 28.783 28.738 -0.021 0.000 0.901 195 Q HN 0.443 nan 8.270 nan 0.000 0.429 196 E N -0.613 119.581 120.200 -0.010 0.000 2.051 196 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 196 E C 1.952 178.502 176.600 -0.082 0.000 0.991 196 E CA 1.249 57.668 56.400 0.032 0.000 0.799 196 E CB 0.189 30.036 29.700 0.245 0.000 0.748 196 E HN 0.173 nan 8.360 nan 0.000 0.449 197 V N 1.440 121.222 119.914 -0.220 0.000 2.287 197 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 197 V C 2.344 178.345 176.094 -0.156 0.000 1.053 197 V CA 1.920 63.978 62.300 -0.404 0.000 1.027 197 V CB -0.552 31.032 31.823 -0.398 0.000 0.646 197 V HN 0.263 nan 8.190 nan 0.000 0.447 198 R N 1.007 121.433 120.500 -0.123 0.000 2.127 198 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 198 R C 2.418 178.660 176.300 -0.097 0.000 1.134 198 R CA 1.751 57.803 56.100 -0.081 0.000 0.975 198 R CB -0.680 29.575 30.300 -0.074 0.000 0.865 198 R HN 0.723 nan 8.270 nan 0.000 0.447 199 S N -0.625 114.969 115.700 -0.176 0.000 2.489 199 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 199 S C 1.161 175.569 174.600 -0.320 0.000 0.995 199 S CA 0.741 58.784 58.200 -0.262 0.000 0.934 199 S CB -0.184 62.806 63.200 -0.350 0.000 0.771 199 S HN 0.502 nan 8.310 nan 0.000 0.522 200 H N -0.253 118.755 119.070 -0.102 0.000 2.594 200 H HA 0.410 4.966 4.556 -0.000 0.000 0.279 200 H C 1.495 176.626 175.328 -0.328 0.000 1.042 200 H CA -0.097 55.820 56.048 -0.218 0.000 1.177 200 H CB 0.389 29.980 29.762 -0.285 0.000 1.524 200 H HN 0.138 nan 8.280 nan 0.000 0.537 201 V N 1.808 121.725 119.914 0.006 0.000 2.313 201 V HA -0.259 3.861 4.120 -0.000 0.000 0.253 201 V C -0.588 175.555 176.094 0.081 0.000 1.070 201 V CA 2.152 64.534 62.300 0.136 0.000 1.057 201 V CB -0.923 30.952 31.823 0.086 0.000 0.653 201 V HN 0.415 nan 8.190 nan 0.000 0.450 202 P HA -0.092 nan 4.420 nan 0.000 0.221 202 P C 1.507 178.828 177.300 0.036 0.000 1.150 202 P CA 1.123 64.248 63.100 0.042 0.000 0.800 202 P CB -0.071 31.651 31.700 0.037 0.000 0.787 203 K N -1.325 119.025 120.400 -0.084 0.000 2.148 203 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 203 K C 1.787 178.440 176.600 0.089 0.000 1.050 203 K CA 1.233 57.492 56.287 -0.047 0.000 0.942 203 K CB -0.597 31.824 32.500 -0.132 0.000 0.724 203 K HN 0.165 nan 8.250 nan 0.000 0.446 204 F N 2.207 122.272 119.950 0.192 0.000 2.075 204 F HA -0.196 4.331 4.527 -0.000 0.000 0.297 204 F C 2.084 178.121 175.800 0.395 0.000 1.113 204 F CA 1.294 59.465 58.000 0.285 0.000 1.218 204 F CB -0.711 38.310 39.000 0.034 0.000 0.984 204 F HN -0.007 nan 8.300 nan 0.000 0.472 205 D N 0.151 120.816 120.400 0.441 0.000 2.117 205 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 205 D C 2.342 178.908 176.300 0.444 0.000 0.982 205 D CA 1.416 55.667 54.000 0.418 0.000 0.828 205 D CB -0.718 40.249 40.800 0.278 0.000 0.967 205 D HN 0.223 nan 8.370 nan 0.000 0.464 206 A N 0.351 123.355 122.820 0.307 0.000 1.858 206 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 206 A C 2.347 180.035 177.584 0.172 0.000 1.190 206 A CA 2.191 54.350 52.037 0.204 0.000 0.617 206 A CB -0.994 18.088 19.000 0.136 0.000 0.827 206 A HN 0.226 nan 8.150 nan 0.000 0.443 207 T N -1.777 112.924 114.554 0.245 0.000 2.915 207 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 207 T C 1.412 176.093 174.700 -0.033 0.000 1.071 207 T CA 1.395 63.547 62.100 0.088 0.000 1.132 207 T CB -0.279 68.706 68.868 0.194 0.000 0.878 207 T HN 0.763 nan 8.240 nan 0.000 0.479 208 W N 2.090 123.500 121.300 0.184 0.000 2.407 208 W HA 0.161 4.821 4.660 -0.000 0.000 0.305 208 W C 2.454 178.996 176.519 0.038 0.000 1.196 208 W CA 0.662 58.146 57.345 0.232 0.000 1.311 208 W CB -0.620 29.105 29.460 0.442 0.000 1.135 208 W HN 0.172 nan 8.180 nan 0.000 0.514 209 A N -0.050 122.717 122.820 -0.088 0.000 1.940 209 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 209 A C 1.918 179.277 177.584 -0.376 0.000 1.176 209 A CA 2.427 54.244 52.037 -0.367 0.000 0.631 209 A CB -1.303 17.712 19.000 0.025 0.000 0.814 209 A HN 0.340 nan 8.150 nan 0.000 0.446 210 T N -0.276 114.113 114.554 -0.275 0.000 2.770 210 T HA 0.103 4.453 4.350 -0.000 0.000 0.263 210 T C 2.257 176.738 174.700 -0.365 0.000 1.039 210 T CA 1.321 63.261 62.100 -0.266 0.000 1.142 210 T CB -0.359 68.386 68.868 -0.205 0.000 0.868 210 T HN 0.575 nan 8.240 nan 0.000 0.435 211 A N 1.462 123.952 122.820 -0.551 0.000 1.972 211 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 211 A C 2.275 179.610 177.584 -0.416 0.000 1.169 211 A CA 1.560 53.228 52.037 -0.614 0.000 0.635 211 A CB -0.484 17.767 19.000 -1.247 0.000 0.810 211 A HN 0.369 nan 8.150 nan 0.000 0.446 212 R N -0.496 119.695 120.500 -0.514 0.000 2.057 212 R HA -0.128 4.211 4.340 -0.000 0.000 0.229 212 R C 2.305 178.451 176.300 -0.258 0.000 1.136 212 R CA 1.496 57.350 56.100 -0.411 0.000 0.952 212 R CB -0.326 29.563 30.300 -0.684 0.000 0.848 212 R HN 0.710 nan 8.270 nan 0.000 0.430 213 E N 0.038 120.080 120.200 -0.263 0.000 2.085 213 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 213 E C 1.809 178.341 176.600 -0.114 0.000 0.994 213 E CA 1.615 57.919 56.400 -0.161 0.000 0.801 213 E CB 0.105 29.716 29.700 -0.147 0.000 0.743 213 E HN 0.207 nan 8.360 nan 0.000 0.453 214 V N 0.684 120.520 119.914 -0.131 0.000 2.358 214 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 214 V C 2.414 178.477 176.094 -0.052 0.000 1.047 214 V CA 2.109 64.353 62.300 -0.092 0.000 1.035 214 V CB -0.672 31.083 31.823 -0.114 0.000 0.658 214 V HN 0.367 nan 8.190 nan 0.000 0.452 215 T N 0.406 114.937 114.554 -0.038 0.000 2.684 215 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 215 T C 1.858 176.573 174.700 0.025 0.000 1.036 215 T CA 1.478 63.590 62.100 0.020 0.000 1.148 215 T CB -0.300 68.612 68.868 0.073 0.000 0.863 215 T HN 0.133 nan 8.240 nan 0.000 0.436 216 L N 0.919 122.138 121.223 -0.007 0.000 2.027 216 L HA 0.084 4.424 4.340 -0.000 0.000 0.206 216 L C 2.393 179.307 176.870 0.073 0.000 1.074 216 L CA 1.643 56.497 54.840 0.023 0.000 0.745 216 L CB -0.859 41.189 42.059 -0.019 0.000 0.898 216 L HN 0.173 nan 8.230 nan 0.000 0.433 217 K N -1.080 119.334 120.400 0.022 0.000 2.002 217 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 217 K C 1.939 178.551 176.600 0.020 0.000 1.048 217 K CA 2.002 58.297 56.287 0.014 0.000 0.930 217 K CB -0.158 32.333 32.500 -0.016 0.000 0.714 217 K HN 0.246 nan 8.250 nan 0.000 0.438 218 T N 0.593 115.155 114.554 0.013 0.000 2.788 218 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 218 T C 1.398 176.111 174.700 0.022 0.000 1.044 218 T CA 1.367 63.465 62.100 -0.003 0.000 1.139 218 T CB -0.364 68.486 68.868 -0.031 0.000 0.867 218 T HN 0.295 nan 8.240 nan 0.000 0.454 219 F N 2.229 122.138 119.950 -0.068 0.000 2.113 219 F HA 0.046 4.573 4.527 -0.000 0.000 0.297 219 F C 2.450 178.221 175.800 -0.049 0.000 1.103 219 F CA 1.053 59.015 58.000 -0.064 0.000 1.248 219 F CB -0.656 38.309 39.000 -0.057 0.000 0.999 219 F HN 0.133 nan 8.300 nan 0.000 0.475 220 A N 0.074 122.929 122.820 0.059 0.000 1.877 220 A HA -0.182 4.137 4.320 -0.000 0.000 0.216 220 A C 2.117 179.640 177.584 -0.103 0.000 1.186 220 A CA 1.948 53.969 52.037 -0.025 0.000 0.620 220 A CB -0.833 18.211 19.000 0.073 0.000 0.822 220 A HN 0.579 nan 8.150 nan 0.000 0.443 221 E N -0.498 119.662 120.200 -0.066 0.000 2.230 221 E HA -0.052 4.298 4.350 -0.000 0.000 0.192 221 E C -0.165 176.389 176.600 -0.076 0.000 0.987 221 E CA 0.200 56.564 56.400 -0.060 0.000 0.841 221 E CB -0.030 29.650 29.700 -0.032 0.000 0.783 221 E HN 0.536 nan 8.360 nan 0.000 0.481 222 D N 1.659 121.998 120.400 -0.102 0.000 2.342 222 D HA -0.025 4.615 4.640 -0.000 0.000 0.260 222 D C -0.532 175.706 176.300 -0.103 0.000 1.278 222 D CA 0.040 53.987 54.000 -0.090 0.000 0.910 222 D CB 0.155 40.901 40.800 -0.090 0.000 1.079 222 D HN -0.129 nan 8.370 nan 0.000 0.496 223 N N 2.776 121.444 118.700 -0.052 0.000 2.402 223 N HA 0.173 4.913 4.740 -0.000 0.000 0.252 223 N C -1.440 174.074 175.510 0.006 0.000 1.118 223 N CA -0.021 53.014 53.050 -0.023 0.000 0.945 223 N CB 0.532 39.026 38.487 0.013 0.000 1.147 223 N HN 0.244 nan 8.380 nan 0.000 0.495 224 S N 1.746 117.442 115.700 -0.006 0.000 2.618 224 S HA 0.749 5.218 4.470 -0.000 0.000 0.277 224 S C -0.313 174.295 174.600 0.013 0.000 1.138 224 S CA -0.444 57.761 58.200 0.008 0.000 0.844 224 S CB 1.183 64.365 63.200 -0.030 0.000 1.127 224 S HN 0.479 nan 8.310 nan 0.000 0.474 225 A N 1.397 124.205 122.820 -0.019 0.000 2.535 225 A HA 0.623 4.942 4.320 -0.000 0.000 0.273 225 A C 0.295 177.835 177.584 -0.073 0.000 1.267 225 A CA -0.055 51.922 52.037 -0.099 0.000 0.940 225 A CB -0.171 18.560 19.000 -0.449 0.000 1.101 225 A HN 0.706 nan 8.150 nan 0.000 0.521 226 S N -0.832 114.836 115.700 -0.053 0.000 2.736 226 S HA 0.375 4.845 4.470 -0.000 0.000 0.285 226 S C 0.654 175.222 174.600 -0.054 0.000 1.163 226 S CA -0.357 57.818 58.200 -0.041 0.000 1.025 226 S CB 1.321 64.486 63.200 -0.057 0.000 1.030 226 S HN 0.118 nan 8.310 nan 0.000 0.486 227 V N 5.263 125.131 119.914 -0.076 0.000 2.548 227 V HA -0.112 4.008 4.120 -0.000 0.000 0.249 227 V C 2.297 178.363 176.094 -0.048 0.000 1.055 227 V CA 1.858 64.117 62.300 -0.067 0.000 1.065 227 V CB -0.544 31.228 31.823 -0.085 0.000 0.681 227 V HN 0.792 nan 8.190 nan 0.000 0.462 228 Q N 0.421 120.197 119.800 -0.040 0.000 2.045 228 Q HA -0.194 4.145 4.340 -0.000 0.000 0.206 228 Q C 2.353 178.358 176.000 0.008 0.000 0.991 228 Q CA 2.311 58.105 55.803 -0.014 0.000 0.851 228 Q CB -0.760 27.968 28.738 -0.017 0.000 0.911 228 Q HN 0.646 nan 8.270 nan 0.000 0.418 229 A N -0.268 122.547 122.820 -0.008 0.000 1.902 229 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 229 A C 2.291 179.896 177.584 0.035 0.000 1.181 229 A CA 1.948 53.994 52.037 0.015 0.000 0.623 229 A CB -1.026 17.963 19.000 -0.018 0.000 0.818 229 A HN 0.400 nan 8.150 nan 0.000 0.443 230 T N 0.836 115.380 114.554 -0.017 0.000 2.788 230 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 230 T C 1.918 176.557 174.700 -0.101 0.000 1.044 230 T CA 1.865 63.937 62.100 -0.047 0.000 1.139 230 T CB -0.388 68.444 68.868 -0.060 0.000 0.867 230 T HN 0.736 nan 8.240 nan 0.000 0.454 231 M N -0.681 118.845 119.600 -0.124 0.000 2.447 231 M HA 0.116 4.596 4.480 -0.000 0.000 0.264 231 M C 2.126 178.297 176.300 -0.214 0.000 1.095 231 M CA 1.249 56.361 55.300 -0.313 0.000 1.125 231 M CB -0.705 31.694 32.600 -0.337 0.000 1.389 231 M HN 0.151 nan 8.290 nan 0.000 0.459 232 Y N 2.339 122.559 120.300 -0.133 0.000 2.181 232 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 232 Y C 2.167 178.026 175.900 -0.070 0.000 1.146 232 Y CA 1.887 59.947 58.100 -0.067 0.000 1.164 232 Y CB -0.167 38.267 38.460 -0.044 0.000 0.982 232 Y HN 0.210 nan 8.280 nan 0.000 0.515 233 K N -0.450 119.927 120.400 -0.039 0.000 2.026 233 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 233 K C 2.175 178.678 176.600 -0.162 0.000 1.048 233 K CA 2.000 58.234 56.287 -0.089 0.000 0.929 233 K CB -0.300 32.185 32.500 -0.026 0.000 0.713 233 K HN 0.380 nan 8.250 nan 0.000 0.439 234 M N 0.428 119.912 119.600 -0.193 0.000 2.080 234 M HA -0.217 4.263 4.480 -0.000 0.000 0.260 234 M C 2.415 178.658 176.300 -0.095 0.000 1.068 234 M CA 1.855 57.048 55.300 -0.179 0.000 1.109 234 M CB -0.370 32.004 32.600 -0.376 0.000 1.342 234 M HN 0.239 nan 8.290 nan 0.000 0.405 235 A N -0.237 122.521 122.820 -0.104 0.000 1.908 235 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 235 A C 1.965 179.438 177.584 -0.184 0.000 1.181 235 A CA 1.819 53.834 52.037 -0.035 0.000 0.627 235 A CB -0.768 18.208 19.000 -0.040 0.000 0.818 235 A HN 0.531 nan 8.150 nan 0.000 0.445 236 E N -0.587 119.413 120.200 -0.332 0.000 2.058 236 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 236 E C 2.349 178.845 176.600 -0.173 0.000 0.997 236 E CA 1.535 57.757 56.400 -0.297 0.000 0.801 236 E CB -0.187 29.315 29.700 -0.330 0.000 0.746 236 E HN 0.737 nan 8.360 nan 0.000 0.450 237 Q N 0.182 119.894 119.800 -0.146 0.000 2.084 237 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 237 Q C 2.305 178.227 176.000 -0.131 0.000 0.978 237 Q CA 1.112 56.845 55.803 -0.117 0.000 0.844 237 Q CB -0.110 28.567 28.738 -0.103 0.000 0.898 237 Q HN 0.307 nan 8.270 nan 0.000 0.426 238 I N 0.574 121.056 120.570 -0.147 0.000 2.163 238 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 238 I C 2.100 178.101 176.117 -0.193 0.000 1.085 238 I CA 1.171 62.352 61.300 -0.197 0.000 1.347 238 I CB -0.189 37.679 38.000 -0.220 0.000 1.044 238 I HN 0.198 nan 8.210 nan 0.000 0.408 239 L N 0.157 121.285 121.223 -0.159 0.000 2.187 239 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 239 L C 2.610 179.410 176.870 -0.117 0.000 1.100 239 L CA 1.252 56.009 54.840 -0.139 0.000 0.765 239 L CB -0.691 41.299 42.059 -0.116 0.000 0.904 239 L HN 0.281 nan 8.230 nan 0.000 0.437 240 A N -0.295 122.460 122.820 -0.109 0.000 1.975 240 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 240 A C 2.316 179.850 177.584 -0.083 0.000 1.170 240 A CA 0.612 52.599 52.037 -0.083 0.000 0.656 240 A CB -0.191 18.766 19.000 -0.072 0.000 0.821 240 A HN 0.293 nan 8.150 nan 0.000 0.449 241 R N -1.298 119.139 120.500 -0.105 0.000 2.240 241 R HA 0.040 4.380 4.340 -0.000 0.000 0.203 241 R C 0.179 176.419 176.300 -0.101 0.000 1.011 241 R CA 0.665 56.706 56.100 -0.098 0.000 1.007 241 R CB 0.071 30.304 30.300 -0.112 0.000 0.911 241 R HN 0.437 nan 8.270 nan 0.000 0.468 242 Q N 0.356 120.077 119.800 -0.132 0.000 2.414 242 Q HA 0.095 4.435 4.340 -0.000 0.000 0.256 242 Q C -0.046 175.880 176.000 -0.124 0.000 0.974 242 Q CA -0.205 55.518 55.803 -0.134 0.000 0.723 242 Q CB 1.685 30.290 28.738 -0.222 0.000 1.281 242 Q HN -0.219 nan 8.270 nan 0.000 0.470 243 Q N 2.396 122.153 119.800 -0.071 0.000 2.170 243 Q HA -0.039 4.301 4.340 -0.000 0.000 0.203 243 Q C 0.748 176.712 176.000 -0.060 0.000 0.976 243 Q CA 1.187 56.956 55.803 -0.056 0.000 0.858 243 Q CB 0.109 28.832 28.738 -0.026 0.000 0.907 243 Q HN 0.706 nan 8.270 nan 0.000 0.433 244 L N -0.050 121.146 121.223 -0.044 0.000 2.551 244 L HA 0.016 4.356 4.340 -0.000 0.000 0.228 244 L C 0.086 176.925 176.870 -0.052 0.000 1.153 244 L CA 0.571 55.414 54.840 0.005 0.000 0.851 244 L CB -0.205 41.947 42.059 0.154 0.000 0.959 244 L HN 0.119 nan 8.230 nan 0.000 0.451 245 I N -0.565 119.882 120.570 -0.206 0.000 2.396 245 I HA 0.068 4.237 4.170 -0.000 0.000 0.292 245 I C 1.427 177.463 176.117 -0.136 0.000 0.999 245 I CA 0.210 61.346 61.300 -0.275 0.000 1.310 245 I CB 1.181 38.963 38.000 -0.363 0.000 1.404 245 I HN 0.221 nan 8.210 nan 0.000 0.496 246 E N 2.704 122.848 120.200 -0.092 0.000 2.162 246 E HA 0.031 4.381 4.350 -0.000 0.000 0.193 246 E C 0.018 176.593 176.600 -0.042 0.000 0.953 246 E CA 0.688 57.056 56.400 -0.053 0.000 0.849 246 E CB 0.621 30.304 29.700 -0.030 0.000 0.810 246 E HN 0.788 nan 8.360 nan 0.000 0.470 247 T N -1.660 112.872 114.554 -0.036 0.000 2.883 247 T HA 0.595 4.945 4.350 -0.000 0.000 0.301 247 T C -0.636 174.061 174.700 -0.005 0.000 1.158 247 T CA -0.855 61.236 62.100 -0.016 0.000 1.007 247 T CB 2.319 71.187 68.868 0.001 0.000 1.186 247 T HN -0.179 nan 8.240 nan 0.000 0.499 248 V N 1.229 121.148 119.914 0.007 0.000 2.638 248 V HA 0.643 4.763 4.120 -0.000 0.000 0.306 248 V C -0.507 175.606 176.094 0.031 0.000 1.052 248 V CA -0.676 61.638 62.300 0.022 0.000 0.885 248 V CB 1.670 33.505 31.823 0.019 0.000 0.999 248 V HN 1.060 nan 8.190 nan 0.000 0.424 249 E N 2.729 122.914 120.200 -0.026 0.000 2.222 249 E HA 0.616 4.966 4.350 -0.000 0.000 0.267 249 E C -2.065 174.459 176.600 -0.128 0.000 0.884 249 E CA -0.572 55.822 56.400 -0.009 0.000 0.764 249 E CB 2.112 31.804 29.700 -0.014 0.000 1.169 249 E HN 0.624 nan 8.360 nan 0.000 0.413 250 Y N 0.954 121.279 120.300 0.041 0.000 2.462 250 Y HA 0.411 4.960 4.550 -0.000 0.000 0.346 250 Y C -0.309 175.605 175.900 0.025 0.000 0.976 250 Y CA -0.532 57.590 58.100 0.037 0.000 1.044 250 Y CB 2.553 41.031 38.460 0.030 0.000 1.230 250 Y HN 0.337 nan 8.280 nan 0.000 0.455 251 S N 4.247 120.052 115.700 0.176 0.000 2.733 251 S HA 0.623 5.093 4.470 -0.000 0.000 0.294 251 S C -1.777 172.882 174.600 0.098 0.000 1.149 251 S CA -0.603 57.658 58.200 0.101 0.000 1.034 251 S CB 0.192 63.420 63.200 0.046 0.000 1.015 251 S HN 0.567 nan 8.310 nan 0.000 0.486 252 L N 6.279 127.546 121.223 0.073 0.000 2.318 252 L HA 0.470 4.810 4.340 -0.000 0.000 0.277 252 L C -2.612 174.259 176.870 0.003 0.000 1.008 252 L CA -2.020 52.844 54.840 0.041 0.000 0.846 252 L CB 1.894 43.973 42.059 0.034 0.000 1.220 252 L HN 0.427 nan 8.230 nan 0.000 0.423 253 P HA 0.248 nan 4.420 nan 0.000 0.273 253 P C -0.469 176.795 177.300 -0.059 0.000 1.531 253 P CA -0.614 62.470 63.100 -0.027 0.000 1.027 253 P CB 0.577 32.266 31.700 -0.019 0.000 1.387 254 N N 2.746 121.387 118.700 -0.098 0.000 2.305 254 N HA 0.061 4.801 4.740 -0.000 0.000 0.232 254 N C -0.003 175.345 175.510 -0.270 0.000 1.274 254 N CA 0.715 53.646 53.050 -0.198 0.000 0.870 254 N CB 0.232 38.534 38.487 -0.309 0.000 1.105 254 N HN 0.193 nan 8.380 nan 0.000 0.436 255 K N 1.267 121.493 120.400 -0.290 0.000 2.656 255 K HA 0.236 4.556 4.320 -0.000 0.000 0.241 255 K C -1.297 175.236 176.600 -0.112 0.000 0.967 255 K CA -0.565 55.615 56.287 -0.179 0.000 0.946 255 K CB 0.854 33.359 32.500 0.007 0.000 1.164 255 K HN 0.520 nan 8.250 nan 0.000 0.459 256 H N 2.173 121.275 119.070 0.053 0.000 2.683 256 H HA 0.101 4.656 4.556 -0.000 0.000 0.339 256 H C -0.664 174.669 175.328 0.009 0.000 1.081 256 H CA 0.239 56.359 56.048 0.120 0.000 1.432 256 H CB 0.565 30.393 29.762 0.110 0.000 1.462 256 H HN 0.407 nan 8.280 nan 0.000 0.557 257 Y N 2.843 123.267 120.300 0.206 0.000 2.388 257 Y HA 0.152 4.702 4.550 -0.000 0.000 0.328 257 Y C -0.232 175.986 175.900 0.531 0.000 0.963 257 Y CA -0.779 57.442 58.100 0.201 0.000 1.240 257 Y CB 0.336 38.816 38.460 0.033 0.000 1.118 257 Y HN 0.395 nan 8.280 nan 0.000 0.484 258 F N 1.468 121.619 119.950 0.336 0.000 2.382 258 F HA 0.265 4.792 4.527 -0.000 0.000 0.331 258 F C 0.918 176.955 175.800 0.394 0.000 1.121 258 F CA -1.466 56.723 58.000 0.315 0.000 1.183 258 F CB 0.650 39.747 39.000 0.162 0.000 1.207 258 F HN 0.429 nan 8.300 nan 0.000 0.555 259 E N 1.503 121.957 120.200 0.424 0.000 2.349 259 E HA 0.365 4.715 4.350 -0.000 0.000 0.265 259 E C -0.728 175.890 176.600 0.031 0.000 1.064 259 E CA -0.340 56.089 56.400 0.047 0.000 0.886 259 E CB 1.070 30.788 29.700 0.031 0.000 1.036 259 E HN 0.354 nan 8.360 nan 0.000 0.413 260 I N 2.598 123.109 120.570 -0.097 0.000 2.405 260 I HA 0.091 4.261 4.170 -0.000 0.000 0.280 260 I C -0.435 175.695 176.117 0.023 0.000 1.027 260 I CA -0.722 60.584 61.300 0.010 0.000 1.161 260 I CB 1.102 39.110 38.000 0.013 0.000 1.300 260 I HN 0.365 nan 8.210 nan 0.000 0.463 261 D N 7.099 127.553 120.400 0.089 0.000 2.349 261 D HA 0.110 4.749 4.640 -0.000 0.000 0.266 261 D C 0.449 176.870 176.300 0.202 0.000 1.293 261 D CA 0.452 54.524 54.000 0.120 0.000 0.926 261 D CB 0.871 41.763 40.800 0.152 0.000 1.090 261 D HN 0.468 nan 8.370 nan 0.000 0.502 262 L N 2.768 124.005 121.223 0.024 0.000 2.808 262 L HA 0.037 4.377 4.340 -0.000 0.000 0.246 262 L C 2.176 178.792 176.870 -0.423 0.000 1.153 262 L CA -0.063 54.634 54.840 -0.238 0.000 0.956 262 L CB 0.039 41.965 42.059 -0.221 0.000 1.270 262 L HN 0.344 nan 8.230 nan 0.000 0.528 263 S N 0.579 116.200 115.700 -0.133 0.000 2.440 263 S HA -0.193 4.277 4.470 -0.000 0.000 0.238 263 S C 1.685 176.246 174.600 -0.066 0.000 1.010 263 S CA 0.665 58.815 58.200 -0.083 0.000 0.972 263 S CB -0.544 62.661 63.200 0.009 0.000 0.774 263 S HN 0.713 nan 8.310 nan 0.000 0.501 264 W N 1.386 122.719 121.300 0.055 0.000 2.721 264 W HA 0.207 4.867 4.660 -0.000 0.000 0.245 264 W C 0.526 177.099 176.519 0.091 0.000 1.276 264 W CA 0.271 57.650 57.345 0.057 0.000 1.342 264 W CB -1.062 28.430 29.460 0.054 0.000 1.135 264 W HN 0.528 nan 8.180 nan 0.000 0.654 265 H N 1.833 120.470 119.070 -0.722 0.000 2.786 265 H HA 0.227 4.783 4.556 -0.000 0.000 0.284 265 H C 0.564 175.678 175.328 -0.357 0.000 1.104 265 H CA -0.712 54.929 56.048 -0.677 0.000 1.339 265 H CB -0.001 29.023 29.762 -1.230 0.000 1.427 265 H HN -0.041 nan 8.280 nan 0.000 0.497 266 K N 3.467 123.618 120.400 -0.415 0.000 3.069 266 K HA -0.200 4.120 4.320 -0.000 0.000 0.267 266 K C 0.804 177.304 176.600 -0.167 0.000 1.082 266 K CA 0.742 56.850 56.287 -0.297 0.000 0.782 266 K CB -1.883 30.392 32.500 -0.375 0.000 1.230 266 K HN 1.100 nan 8.250 nan 0.000 0.488 267 G N 0.591 109.313 108.800 -0.131 0.000 2.321 267 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.287 267 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.287 267 G C 0.135 174.985 174.900 -0.084 0.000 1.018 267 G CA 0.350 45.401 45.100 -0.081 0.000 0.855 267 G HN 0.273 nan 8.290 nan 0.000 0.507 268 L N 0.079 121.231 121.223 -0.118 0.000 2.490 268 L HA 0.288 4.628 4.340 -0.000 0.000 0.274 268 L C 0.520 177.343 176.870 -0.077 0.000 1.201 268 L CA 0.445 55.228 54.840 -0.094 0.000 0.869 268 L CB 0.792 42.783 42.059 -0.113 0.000 1.123 268 L HN 0.275 nan 8.230 nan 0.000 0.484 269 Q N 3.851 123.620 119.800 -0.052 0.000 2.372 269 Q HA 0.245 4.585 4.340 -0.000 0.000 0.259 269 Q C -0.231 175.746 176.000 -0.039 0.000 0.993 269 Q CA 0.064 55.846 55.803 -0.036 0.000 0.854 269 Q CB 1.033 29.758 28.738 -0.021 0.000 1.231 269 Q HN 0.584 nan 8.270 nan 0.000 0.462 270 N N 0.769 119.441 118.700 -0.047 0.000 2.167 270 N HA 0.003 4.743 4.740 -0.000 0.000 0.234 270 N C -0.912 174.540 175.510 -0.096 0.000 1.312 270 N CA 0.132 53.136 53.050 -0.076 0.000 0.861 270 N CB 0.915 39.343 38.487 -0.097 0.000 1.217 270 N HN 0.490 nan 8.380 nan 0.000 0.504 271 T N -3.669 110.860 114.554 -0.041 0.000 2.950 271 T HA 0.733 5.083 4.350 -0.000 0.000 0.288 271 T C 1.110 175.828 174.700 0.029 0.000 1.035 271 T CA -0.048 62.043 62.100 -0.015 0.000 1.028 271 T CB 1.528 70.403 68.868 0.011 0.000 1.109 271 T HN 0.204 nan 8.240 nan 0.000 0.514 272 G N 2.040 110.883 108.800 0.071 0.000 2.652 272 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.318 272 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.318 272 G C 0.884 175.846 174.900 0.104 0.000 1.295 272 G CA 1.104 46.267 45.100 0.106 0.000 0.999 272 G HN 1.094 nan 8.290 nan 0.000 0.548 273 K N 0.531 120.982 120.400 0.084 0.000 2.144 273 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 273 K C 2.212 178.851 176.600 0.065 0.000 1.047 273 K CA 2.622 58.952 56.287 0.072 0.000 0.927 273 K CB -0.445 32.084 32.500 0.048 0.000 0.716 273 K HN 0.571 nan 8.250 nan 0.000 0.454 274 N N -0.573 118.156 118.700 0.048 0.000 2.353 274 N HA 0.135 4.875 4.740 -0.000 0.000 0.185 274 N C -0.608 174.913 175.510 0.018 0.000 1.098 274 N CA 0.237 53.304 53.050 0.029 0.000 0.872 274 N CB 0.503 38.995 38.487 0.009 0.000 0.970 274 N HN 0.139 nan 8.380 nan 0.000 0.467 275 A N 1.010 123.845 122.820 0.025 0.000 2.537 275 A HA -0.015 4.305 4.320 -0.000 0.000 0.260 275 A C 0.768 178.375 177.584 0.038 0.000 1.082 275 A CA 0.491 52.490 52.037 -0.063 0.000 0.765 275 A CB 0.091 19.084 19.000 -0.012 0.000 1.019 275 A HN 0.341 nan 8.150 nan 0.000 0.507 276 E N 1.464 121.634 120.200 -0.051 0.000 2.399 276 E HA 0.154 4.504 4.350 -0.000 0.000 0.206 276 E C -0.626 176.059 176.600 0.141 0.000 0.812 276 E CA 0.185 56.644 56.400 0.099 0.000 1.138 276 E CB 0.840 30.571 29.700 0.052 0.000 1.140 276 E HN 0.500 nan 8.360 nan 0.000 0.536 277 V N 2.350 122.228 119.914 -0.061 0.000 2.384 277 V HA 0.358 4.478 4.120 -0.000 0.000 0.287 277 V C -0.878 175.123 176.094 -0.155 0.000 1.020 277 V CA -0.449 61.865 62.300 0.023 0.000 0.850 277 V CB 0.702 32.533 31.823 0.012 0.000 0.987 277 V HN 0.042 nan 8.190 nan 0.000 0.436 278 F N 2.040 122.077 119.950 0.144 0.000 2.575 278 F HA 0.812 5.339 4.527 -0.000 0.000 0.330 278 F C 0.476 176.366 175.800 0.150 0.000 1.056 278 F CA -1.009 57.103 58.000 0.187 0.000 0.964 278 F CB 1.758 40.924 39.000 0.276 0.000 1.258 278 F HN 0.471 nan 8.300 nan 0.000 0.484 279 A N 2.502 125.511 122.820 0.316 0.000 2.273 279 A HA 0.672 4.992 4.320 -0.000 0.000 0.320 279 A C -2.759 174.812 177.584 -0.023 0.000 1.358 279 A CA -1.731 50.383 52.037 0.128 0.000 0.910 279 A CB -0.120 18.944 19.000 0.106 0.000 1.159 279 A HN 0.344 nan 8.150 nan 0.000 0.526 280 P HA 0.169 nan 4.420 nan 0.000 0.271 280 P C -0.630 176.404 177.300 -0.444 0.000 1.226 280 P CA 0.175 62.909 63.100 -0.610 0.000 0.765 280 P CB 0.681 32.053 31.700 -0.547 0.000 0.835 281 Q N 1.712 121.203 119.800 -0.515 0.000 2.257 281 Q HA 0.253 4.593 4.340 -0.000 0.000 0.255 281 Q C 0.898 176.734 176.000 -0.273 0.000 0.920 281 Q CA -0.068 55.487 55.803 -0.413 0.000 0.927 281 Q CB 1.389 29.773 28.738 -0.590 0.000 1.229 281 Q HN 0.350 nan 8.270 nan 0.000 0.433 282 S N 1.611 117.198 115.700 -0.189 0.000 2.425 282 S HA -0.052 4.418 4.470 -0.000 0.000 0.225 282 S C 0.091 174.638 174.600 -0.087 0.000 1.024 282 S CA 1.053 59.179 58.200 -0.123 0.000 0.951 282 S CB 0.162 63.308 63.200 -0.090 0.000 0.796 282 S HN 0.786 nan 8.310 nan 0.000 0.498 283 D N -0.610 119.740 120.400 -0.084 0.000 2.648 283 D HA 0.459 5.099 4.640 -0.000 0.000 0.244 283 D C -3.025 173.250 176.300 -0.042 0.000 1.244 283 D CA -1.434 52.542 54.000 -0.040 0.000 0.772 283 D CB 0.450 41.233 40.800 -0.027 0.000 1.379 283 D HN -0.089 nan 8.370 nan 0.000 0.428 284 P HA 0.362 nan 4.420 nan 0.000 0.307 284 P C -1.032 176.332 177.300 0.106 0.000 1.306 284 P CA -0.627 62.493 63.100 0.033 0.000 0.742 284 P CB 0.292 32.012 31.700 0.033 0.000 1.349 285 N N -2.402 116.364 118.700 0.111 0.000 2.308 285 N HA 0.284 5.024 4.740 -0.000 0.000 0.283 285 N C -0.362 175.238 175.510 0.149 0.000 1.105 285 N CA -0.658 52.492 53.050 0.167 0.000 0.840 285 N CB 1.405 39.908 38.487 0.027 0.000 1.633 285 N HN 0.478 nan 8.380 nan 0.000 0.476 286 G N 0.256 109.205 108.800 0.247 0.000 2.491 286 G HA2 0.393 4.353 3.960 -0.000 0.000 0.242 286 G HA3 0.393 4.353 3.960 -0.000 0.000 0.242 286 G C -0.746 174.163 174.900 0.015 0.000 1.266 286 G CA -0.241 44.923 45.100 0.108 0.000 0.844 286 G HN 0.488 nan 8.290 nan 0.000 0.571 287 L N 2.390 123.615 121.223 0.003 0.000 2.372 287 L HA 0.659 4.999 4.340 -0.000 0.000 0.274 287 L C -1.055 175.811 176.870 -0.007 0.000 0.988 287 L CA -0.923 53.915 54.840 -0.004 0.000 0.833 287 L CB 1.558 43.617 42.059 0.002 0.000 1.236 287 L HN 0.345 nan 8.230 nan 0.000 0.410 288 I N 4.811 125.379 120.570 -0.005 0.000 2.433 288 I HA 0.539 4.709 4.170 -0.000 0.000 0.292 288 I C -0.324 175.811 176.117 0.030 0.000 1.001 288 I CA -0.208 61.093 61.300 0.002 0.000 1.119 288 I CB 1.813 39.803 38.000 -0.016 0.000 1.289 288 I HN 0.491 nan 8.210 nan 0.000 0.438 289 K N 4.939 125.360 120.400 0.036 0.000 2.435 289 K HA 0.912 5.232 4.320 -0.000 0.000 0.251 289 K C -1.392 175.250 176.600 0.071 0.000 0.954 289 K CA -0.716 55.607 56.287 0.060 0.000 0.820 289 K CB 2.433 34.959 32.500 0.044 0.000 1.292 289 K HN 0.818 nan 8.250 nan 0.000 0.436 290 C N -1.304 118.058 119.300 0.103 0.000 3.241 290 C HA 0.627 5.086 4.460 -0.000 0.000 0.348 290 C C -0.973 174.087 174.990 0.116 0.000 1.180 290 C CA -0.673 58.409 59.018 0.106 0.000 1.273 290 C CB 1.175 28.990 27.740 0.125 0.000 1.620 290 C HN 0.742 nan 8.230 nan 0.000 0.510 291 T N 2.539 117.147 114.554 0.091 0.000 2.779 291 T HA 0.637 4.987 4.350 -0.000 0.000 0.280 291 T C -0.446 174.306 174.700 0.086 0.000 0.987 291 T CA -0.331 61.814 62.100 0.076 0.000 0.966 291 T CB 1.421 70.317 68.868 0.047 0.000 0.933 291 T HN 0.808 nan 8.240 nan 0.000 0.442 292 V N 3.142 123.104 119.914 0.079 0.000 2.409 292 V HA 0.762 4.882 4.120 -0.000 0.000 0.291 292 V C 0.711 176.822 176.094 0.028 0.000 1.020 292 V CA -0.498 61.844 62.300 0.070 0.000 0.848 292 V CB 1.573 33.408 31.823 0.020 0.000 0.990 292 V HN 1.026 nan 8.190 nan 0.000 0.430 293 G N 4.260 113.081 108.800 0.036 0.000 2.938 293 G HA2 0.652 4.612 3.960 -0.000 0.000 0.258 293 G HA3 0.652 4.612 3.960 -0.000 0.000 0.258 293 G C -0.659 174.245 174.900 0.007 0.000 1.356 293 G CA -0.958 44.150 45.100 0.013 0.000 1.052 293 G HN 0.574 nan 8.290 nan 0.000 0.550 294 R N -0.186 120.313 120.500 -0.001 0.000 2.428 294 R HA 0.495 4.835 4.340 -0.000 0.000 0.294 294 R C 0.374 176.681 176.300 0.011 0.000 1.000 294 R CA -0.317 55.782 56.100 -0.002 0.000 0.960 294 R CB 1.503 31.794 30.300 -0.015 0.000 1.076 294 R HN 0.484 nan 8.270 nan 0.000 0.475 295 S N 0.000 115.710 115.700 0.017 0.000 2.498 295 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 295 S CA 0.000 58.213 58.200 0.021 0.000 1.107 295 S CB 0.000 63.214 63.200 0.024 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517